methyl (2S)-2-[[(3S,6S,9R,12S,15S)-9-methyl-2,5,8,11,14-pentakis(oxidanylidene)-12-(phenylmethyl)-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]amino]propanoate

Systemtic Name: methyl (2S)-2-[[(3S,6S,9R,12S,15S)-9-methyl-2,5,8,11,14-pentakis(oxidanylidene)-12-(phenylmethyl)-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]amino]propanoate Openeye Name: methyl (2S)-2-[[(3S,6S,9R,12S,15S)-12-benzyl-6-isopropyl-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]amino]propanoate CAS Name: (2S)-2-[[(3S,6S,9R,12S,15S)-9-methyl-2,5,8,11,14-pentaoxo-12-(phenylmethyl)-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]amino]propanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[(3S,6S,9R,12S,15S)-12-benzyl-9-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]amino]propanoate Traditional Name: (2S)-2-[[(3S,6S,9R,12S,15S)-12-benzyl-6-isopropyl-2,5,8,11,14-pentaketo-9-methyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]amino]propionic acid methyl ester Formula: C28H40N6O7 MolecularWeight: 572.6532

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CC=CC=C3)NC(C)C(=O)OC)C(C)C

Isomeric SMILES

C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)N[C@@H](C)C(=O)OC)C(C)C

InChI

InChI=1S/C28H40N6O7/c1-15(2)21-26(38)33-22(29-17(4)28(40)41-5)27(39)34-13-9-12-20(34)25(37)31-19(14-18-10-7-6-8-11-18)24(36)30-16(3)23(35)32-21/h6-8,10-11,15-17,19-22,29H,9,12-14H2,1-5H3,(H,30,36)(H,31,37)(H,32,35)(H,33,38)/t16-,17+,19+,20+,21+,22+/m1/s1