(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-[4-[2-(4-azanyl-3-phenyl-pyrazolo[3,4-d]pyrimidin-1-yl)ethanoylamino]phenyl]propanoyl]amino]-6-azanyl-hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-[4-[2-(4-azanyl-3-phenyl-pyrazolo[3,4-d]pyrimidin-1-yl)ethanoylamino]phenyl]propanoyl]amino]-6-azanyl-hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-[4-[[2-(4-amino-3-phenyl-pyrazolo[3,4-d]pyrimidin-1-yl)acetyl]amino]phenyl]propanoyl]amino]-6-amino-hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-mercapto-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-[4-[[2-(4-amino-3-phenyl-1-pyrazolo[3,4-d]pyrimidinyl)-1-oxoethyl]amino]phenyl]-1-oxopropyl]amino]-6-amino-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-[4-[[2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)acetyl]amino]phenyl]propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-mercapto-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-[4-[[2-(4-amino-3-phenyl-pyrazolo[3,4-d]pyrimidin-1-yl)acetyl]amino]phenyl]propanoyl]amino]-6-amino-hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C57H69N13O11S MolecularWeight: 1144.30326

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)NC(=O)CN2C3=C(C(=N2)C4=CC=CC=C4)C(=NC=N3)N)C(=O)NC(CCCCN)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)O)NC(=O)C(CS)NC(=O)C

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)NC(=O)CN2C3=C(C(=N2)C4=CC=CC=C4)C(=NC=N3)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O)NC(=O)[C@H](CS)NC(=O)C

InChI

InChI=1S/C57H69N13O11S/c1-4-32(2)48(68-55(78)45(30-82)62-33(3)71)56(79)66-43(26-34-13-19-38(20-14-34)63-46(74)29-70-51-47(50(59)60-31-61-51)49(69-70)37-10-6-5-7-11-37)53(76)64-41(12-8-9-25-58)52(75)65-42(27-35-15-21-39(72)22-16-35)54(77)67-44(57(80)81)28-36-17-23-40(73)24-18-36/h5-7,10-11,13-24,31-32,41-45,48,72-73,82H,4,8-9,12,25-30,58H2,1-3H3,(H,62,71)(H,63,74)(H,64,76)(H,65,75)(H,66,79)(H,67,77)(H,68,78)(H,80,81)(H2,59,60,61)/t32-,41-,42-,43-,44-,45-,48-/m0/s1