benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-4-phenylmethoxybutan-2-yl]amino]-2-oxoethyl]amino]-5-[(N-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[[(2S)-2-[[4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoate

C85H102N16O21 — CID 42605266

About benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-4-phenylmethoxybutan-2-yl]amino]-2-oxoethyl]amino]-5-[(N-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[[(2S)-2-[[4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoate

benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-4-phenylmethoxybutan-2-yl]amino]-2-oxoethyl]amino]-5-[(N-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[[(2S)-2-[[4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoate (PubChem CID 42605266) has the molecular formula C85H102N16O21 and a molecular weight of 1683.84 g/mol. Its IUPAC name is benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-4-phenylmethoxybutan-2-yl]amino]-2-oxoethyl]amino]-5-[(N-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[[(2S)-2-[[4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-4-phenylmethoxybutan-2-yl]amino]-2-oxoethyl]amino]-5-[(N-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[[(2S)-2-[[4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoate
• PubChem CID: 42605266
• Molecular Formula: C85H102N16O21
• Molecular Weight: 1683.84 g/mol
• Exact Mass: 1682.74
• IUPAC Name: benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-4-phenylmethoxybutan-2-yl]amino]-2-oxoethyl]amino]-5-[(N-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[[(2S)-2-[[4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoate
• SMILES: [H]/N=C(/NCCC[C@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(=N\[H])N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)N[N+](=O)[O-]
• InChI: InChI=1S/C85H102N16O21/c1-85-40-39-61-60-34-32-59(102)45-58(60)31-33-62(61)63(85)35-36-70(85)122-74(106)38-37-71(103)92-64(29-17-41-88-83(86)98-100(115)116)77(109)90-48-72(104)93-67(46-75(107)119-50-55-23-11-4-12-24-55)80(112)96-66(43-53-19-7-2-8-20-53)79(111)95-65(30-18-42-89-84(87)99-101(117)118)78(110)91-49-73(105)94-68(47-76(108)120-51-56-25-13-5-14-26-56)81(113)97-69(44-54-21-9-3-10-22-54)82(114)121-52-57-27-15-6-16-28-57/h2-16,19-28,32,34,45,61-70,102H,17-18,29-31,33,35-44,46-52H2,1H3,(H,90,109)(H,91,110)(H,92,103)(H,93,104)(H,94,105)(H,95,111)(H,96,112)(H,97,113)(H3,86,88,98)(H3,87,89,99)/t61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,85+/m1/s1
• InChIKey: DMNFFQSYMXDFDC-WXVGYUIWSA-N
• XLogP: 3.75
• TPSA: 540.33 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 44
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.84
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-4-phenylmethoxybutan-2-yl]amino]-2-oxoethyl]amino]-5-[(N-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[[(2S)-2-[[4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoate?

The IUPAC name of benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-4-phenylmethoxybutan-2-yl]amino]-2-oxoethyl]amino]-5-[(N-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[[(2S)-2-[[4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoate (CID 42605266) is benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-4-phenylmethoxybutan-2-yl]amino]-2-oxoethyl]amino]-5-[(N-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[[(2S)-2-[[4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoate.

What is the SMILES notation for benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-4-phenylmethoxybutan-2-yl]amino]-2-oxoethyl]amino]-5-[(N-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[[(2S)-2-[[4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoate?

The canonical SMILES for benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-4-phenylmethoxybutan-2-yl]amino]-2-oxoethyl]amino]-5-[(N-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[[(2S)-2-[[4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoate is [H]/N=C(/NCCC[C@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(=N\[H])N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)N[N+](=O)[O-].

What is the InChIKey of benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-4-phenylmethoxybutan-2-yl]amino]-2-oxoethyl]amino]-5-[(N-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[[(2S)-2-[[4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoate?

The InChIKey is DMNFFQSYMXDFDC-WXVGYUIWSA-N. The full InChI is InChI=1S/C85H102N16O21/c1-85-40-39-61-60-34-32-59(102)45-58(60)31-33-62(61)63(85)35-36-70(85)122-74(106)38-37-71(103)92-64(29-17-41-88-83(86)98-100(115)116)77(109)90-48-72(104)93-67(46-75(107)119-50-55-23-11-4-12-24-55)80(112)96-66(43-53-19-7-2-8-20-53)79(111)95-65(30-18-42-89-84(87)99-101(117)118)78(110)91-49-73(105)94-68(47-76(108)120-51-56-25-13-5-14-26-56)81(113)97-69(44-54-21-9-3-10-22-54)82(114)121-52-57-27-15-6-16-28-57/h2-16,19-28,32,34,45,61-70,102H,17-18,29-31,33,35-44,46-52H2,1H3,(H,90,109)(H,91,110)(H,92,103)(H,93,104)(H,94,105)(H,95,111)(H,96,112)(H,97,113)(H3,86,88,98)(H3,87,89,99)/t61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,85+/m1/s1.

What are the key properties of benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-4-phenylmethoxybutan-2-yl]amino]-2-oxoethyl]amino]-5-[(N-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[[(2S)-2-[[4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoate?

benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-4-phenylmethoxybutan-2-yl]amino]-2-oxoethyl]amino]-5-[(N-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[[(2S)-2-[[4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoate has a molecular weight of 1683.84 g/mol, XLogP of 3.75, 44 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1,4-dioxo-1-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-4-phenylmethoxybutan-2-yl]amino]-2-oxoethyl]amino]-5-[(N-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[[(2S)-2-[[4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoate is sourced from PubChem (CID 42605266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).