(phenylmethyl) (2R,6S)-6-[[(3S)-3-[[(3S)-3-[[(3S)-3-[[(2S)-2-[[(2S)-2-azanyl-5-[[azanyl(nitramido)methylidene]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxidanylidene-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate

Systemtic Name: (phenylmethyl) (2R,6S)-6-[[(3S)-3-[[(3S)-3-[[(3S)-3-[[(2S)-2-[[(2S)-2-azanyl-5-[[azanyl(nitramido)methylidene]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxidanylidene-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate Openeye Name: benzyl (2R,6S)-6-[[(3S)-3-[[(3S)-3-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-5-[[amino(nitramido)methylene]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[4-(benzyloxycarbonylamino)butyl]-4-oxo-heptanoate CAS Name: (2R,6S)-6-[[(3S)-3-[[(3S)-3-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentyl]amino]-1-oxopropyl]amino]-1-oxobutyl]amino]-1-oxobutyl]amino]-1-oxobutyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2R,6S)-6-[[(3S)-3-[[(3S)-3-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]heptanoate Traditional Name: (2R,6S)-6-[[(3S)-3-[[(3S)-3-[[(3S)-3-[[(2S)-2-[[(2S)-2-amino-5-[[amino(nitramido)methylene]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[4-(benzyloxycarbonylamino)butyl]-4-keto-enanthic acid benzyl ester Formula: C47H71N11O12 MolecularWeight: 982.13314

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(=O)CC(CCCCNC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)CC(C)NC(=O)CC(C)NC(=O)CC(C)NC(=O)C(C)NC(=O)C(CCCN=C(N)N[N+](=O)[O-])N

Isomeric SMILES

C[C@@H](CC(=O)C[C@@H](CCCCNC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(=O)C[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N

InChI

InChI=1S/C47H71N11O12/c1-30(23-38(59)27-37(45(65)69-28-35-15-8-6-9-16-35)19-12-13-21-51-47(66)70-29-36-17-10-7-11-18-36)52-40(60)24-31(2)53-41(61)25-32(3)54-42(62)26-33(4)55-43(63)34(5)56-44(64)39(48)20-14-22-50-46(49)57-58(67)68/h6-11,15-18,30-34,37,39H,12-14,19-29,48H2,1-5H3,(H,51,66)(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H3,49,50,57)/t30-,31-,32-,33-,34-,37+,39-/m0/s1