(2S)-2-[[(2S)-2-cyclopentyl-2-[[1-[[(2S,4R)-4-ethoxy-1-[(2S)-2-[[2-[[(2S)-2-[(4Z,7S)-7-[[2-[formyl(methyl)amino]acetyl]-methylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylcyclohexyl)propanoyl]-methylamino]acetyl]amino]-4-[3-methoxy-4-(trifluoromethyl)cyclohexyl]butanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylcyclobutanecarbonyl]-methylamino]acetyl]-methylamino]-N-ethyl-N,N'-dimethyl-N'-[(2S)-1-[[(2S)-2-methylbutyl]amino]-1-oxopropan-2-yl]butanediamide

C76H125F3N12O14 — CID 177257367

About (2S)-2-[[(2S)-2-cyclopentyl-2-[[1-[[(2S,4R)-4-ethoxy-1-[(2S)-2-[[2-[[(2S)-2-[(4Z,7S)-7-[[2-[formyl(methyl)amino]acetyl]-methylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylcyclohexyl)propanoyl]-methylamino]acetyl]amino]-4-[3-methoxy-4-(trifluoromethyl)cyclohexyl]butanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylcyclobutanecarbonyl]-methylamino]acetyl]-methylamino]-N-ethyl-N,N'-dimethyl-N'-[(2S)-1-[[(2S)-2-methylbutyl]amino]-1-oxopropan-2-yl]butanediamide

(2S)-2-[[(2S)-2-cyclopentyl-2-[[1-[[(2S,4R)-4-ethoxy-1-[(2S)-2-[[2-[[(2S)-2-[(4Z,7S)-7-[[2-[formyl(methyl)amino]acetyl]-methylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylcyclohexyl)propanoyl]-methylamino]acetyl]amino]-4-[3-methoxy-4-(trifluoromethyl)cyclohexyl]butanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylcyclobutanecarbonyl]-methylamino]acetyl]-methylamino]-N-ethyl-N,N'-dimethyl-N'-[(2S)-1-[[(2S)-2-methylbutyl]amino]-1-oxopropan-2-yl]butanediamide (PubChem CID 177257367) has the molecular formula C76H125F3N12O14 and a molecular weight of 1487.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-cyclopentyl-2-[[1-[[(2S,4R)-4-ethoxy-1-[(2S)-2-[[2-[[(2S)-2-[(4Z,7S)-7-[[2-[formyl(methyl)amino]acetyl]-methylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylcyclohexyl)propanoyl]-methylamino]acetyl]amino]-4-[3-methoxy-4-(trifluoromethyl)cyclohexyl]butanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylcyclobutanecarbonyl]-methylamino]acetyl]-methylamino]-N-ethyl-N,N'-dimethyl-N'-[(2S)-1-[[(2S)-2-methylbutyl]amino]-1-oxopropan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-cyclopentyl-2-[[1-[[(2S,4R)-4-ethoxy-1-[(2S)-2-[[2-[[(2S)-2-[(4Z,7S)-7-[[2-[formyl(methyl)amino]acetyl]-methylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylcyclohexyl)propanoyl]-methylamino]acetyl]amino]-4-[3-methoxy-4-(trifluoromethyl)cyclohexyl]butanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylcyclobutanecarbonyl]-methylamino]acetyl]-methylamino]-N-ethyl-N,N'-dimethyl-N'-[(2S)-1-[[(2S)-2-methylbutyl]amino]-1-oxopropan-2-yl]butanediamide
• PubChem CID: 177257367
• Molecular Formula: C76H125F3N12O14
• Molecular Weight: 1487.90 g/mol
• Exact Mass: 1486.94
• IUPAC Name: (2S)-2-[[(2S)-2-cyclopentyl-2-[[1-[[(2S,4R)-4-ethoxy-1-[(2S)-2-[[2-[[(2S)-2-[(4Z,7S)-7-[[2-[formyl(methyl)amino]acetyl]-methylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylcyclohexyl)propanoyl]-methylamino]acetyl]amino]-4-[3-methoxy-4-(trifluoromethyl)cyclohexyl]butanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylcyclobutanecarbonyl]-methylamino]acetyl]-methylamino]-N-ethyl-N,N'-dimethyl-N'-[(2S)-1-[[(2S)-2-methylbutyl]amino]-1-oxopropan-2-yl]butanediamide
• SMILES: CCO[C@@H]1C[C@@H](C(=O)NC2(C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(=O)N(C)[C@@H](C)C(=O)NC[C@@H](C)CC)C(=O)N(C)CC)C3CCCC3)CC(C)(C)C2)N(C(=O)[C@H](CCC2CCC(C(F)(F)F)C(OC)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C)CC2)N2CC/C=C\C[C@H](N(C)C(=O)CN(C)C=O)C2=O)C1
• InChI: InChI=1S/C76H125F3N12O14/c1-17-48(4)41-80-66(96)50(6)86(12)63(94)40-59(69(99)84(10)18-2)88(14)72(102)65(53-25-22-23-26-53)89(15)73(103)75(45-74(7,8)46-75)82-67(97)58-39-54(105-19-3)42-91(58)68(98)56(35-33-52-32-34-55(76(77,78)79)61(38-52)104-16)81-62(93)43-85(11)70(100)60(37-51-30-28-49(5)29-31-51)90-36-24-20-21-27-57(71(90)101)87(13)64(95)44-83(9)47-92/h20-21,47-61,65H,17-19,22-46H2,1-16H3,(H,80,96)(H,81,93)(H,82,97)/b21-20-/t48-,49?,50-,51?,52?,54+,55?,56-,57-,58-,59-,60-,61?,65-/m0/s1
• InChIKey: NAVKVYOKNGJBDO-KUQRDAIWSA-N
• XLogP: 5.78
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1487.90
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-cyclopentyl-2-[[1-[[(2S,4R)-4-ethoxy-1-[(2S)-2-[[2-[[(2S)-2-[(4Z,7S)-7-[[2-[formyl(methyl)amino]acetyl]-methylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylcyclohexyl)propanoyl]-methylamino]acetyl]amino]-4-[3-methoxy-4-(trifluoromethyl)cyclohexyl]butanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylcyclobutanecarbonyl]-methylamino]acetyl]-methylamino]-N-ethyl-N,N'-dimethyl-N'-[(2S)-1-[[(2S)-2-methylbutyl]amino]-1-oxopropan-2-yl]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-cyclopentyl-2-[[1-[[(2S,4R)-4-ethoxy-1-[(2S)-2-[[2-[[(2S)-2-[(4Z,7S)-7-[[2-[formyl(methyl)amino]acetyl]-methylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylcyclohexyl)propanoyl]-methylamino]acetyl]amino]-4-[3-methoxy-4-(trifluoromethyl)cyclohexyl]butanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylcyclobutanecarbonyl]-methylamino]acetyl]-methylamino]-N-ethyl-N,N'-dimethyl-N'-[(2S)-1-[[(2S)-2-methylbutyl]amino]-1-oxopropan-2-yl]butanediamide (CID 177257367) is (2S)-2-[[(2S)-2-cyclopentyl-2-[[1-[[(2S,4R)-4-ethoxy-1-[(2S)-2-[[2-[[(2S)-2-[(4Z,7S)-7-[[2-[formyl(methyl)amino]acetyl]-methylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylcyclohexyl)propanoyl]-methylamino]acetyl]amino]-4-[3-methoxy-4-(trifluoromethyl)cyclohexyl]butanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylcyclobutanecarbonyl]-methylamino]acetyl]-methylamino]-N-ethyl-N,N'-dimethyl-N'-[(2S)-1-[[(2S)-2-methylbutyl]amino]-1-oxopropan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-cyclopentyl-2-[[1-[[(2S,4R)-4-ethoxy-1-[(2S)-2-[[2-[[(2S)-2-[(4Z,7S)-7-[[2-[formyl(methyl)amino]acetyl]-methylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylcyclohexyl)propanoyl]-methylamino]acetyl]amino]-4-[3-methoxy-4-(trifluoromethyl)cyclohexyl]butanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylcyclobutanecarbonyl]-methylamino]acetyl]-methylamino]-N-ethyl-N,N'-dimethyl-N'-[(2S)-1-[[(2S)-2-methylbutyl]amino]-1-oxopropan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-cyclopentyl-2-[[1-[[(2S,4R)-4-ethoxy-1-[(2S)-2-[[2-[[(2S)-2-[(4Z,7S)-7-[[2-[formyl(methyl)amino]acetyl]-methylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylcyclohexyl)propanoyl]-methylamino]acetyl]amino]-4-[3-methoxy-4-(trifluoromethyl)cyclohexyl]butanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylcyclobutanecarbonyl]-methylamino]acetyl]-methylamino]-N-ethyl-N,N'-dimethyl-N'-[(2S)-1-[[(2S)-2-methylbutyl]amino]-1-oxopropan-2-yl]butanediamide is CCO[C@@H]1C[C@@H](C(=O)NC2(C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(=O)N(C)[C@@H](C)C(=O)NC[C@@H](C)CC)C(=O)N(C)CC)C3CCCC3)CC(C)(C)C2)N(C(=O)[C@H](CCC2CCC(C(F)(F)F)C(OC)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C)CC2)N2CC/C=C\C[C@H](N(C)C(=O)CN(C)C=O)C2=O)C1.

What is the InChIKey of (2S)-2-[[(2S)-2-cyclopentyl-2-[[1-[[(2S,4R)-4-ethoxy-1-[(2S)-2-[[2-[[(2S)-2-[(4Z,7S)-7-[[2-[formyl(methyl)amino]acetyl]-methylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylcyclohexyl)propanoyl]-methylamino]acetyl]amino]-4-[3-methoxy-4-(trifluoromethyl)cyclohexyl]butanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylcyclobutanecarbonyl]-methylamino]acetyl]-methylamino]-N-ethyl-N,N'-dimethyl-N'-[(2S)-1-[[(2S)-2-methylbutyl]amino]-1-oxopropan-2-yl]butanediamide?

The InChIKey is NAVKVYOKNGJBDO-KUQRDAIWSA-N. The full InChI is InChI=1S/C76H125F3N12O14/c1-17-48(4)41-80-66(96)50(6)86(12)63(94)40-59(69(99)84(10)18-2)88(14)72(102)65(53-25-22-23-26-53)89(15)73(103)75(45-74(7,8)46-75)82-67(97)58-39-54(105-19-3)42-91(58)68(98)56(35-33-52-32-34-55(76(77,78)79)61(38-52)104-16)81-62(93)43-85(11)70(100)60(37-51-30-28-49(5)29-31-51)90-36-24-20-21-27-57(71(90)101)87(13)64(95)44-83(9)47-92/h20-21,47-61,65H,17-19,22-46H2,1-16H3,(H,80,96)(H,81,93)(H,82,97)/b21-20-/t48-,49?,50-,51?,52?,54+,55?,56-,57-,58-,59-,60-,61?,65-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-cyclopentyl-2-[[1-[[(2S,4R)-4-ethoxy-1-[(2S)-2-[[2-[[(2S)-2-[(4Z,7S)-7-[[2-[formyl(methyl)amino]acetyl]-methylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylcyclohexyl)propanoyl]-methylamino]acetyl]amino]-4-[3-methoxy-4-(trifluoromethyl)cyclohexyl]butanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylcyclobutanecarbonyl]-methylamino]acetyl]-methylamino]-N-ethyl-N,N'-dimethyl-N'-[(2S)-1-[[(2S)-2-methylbutyl]amino]-1-oxopropan-2-yl]butanediamide?

(2S)-2-[[(2S)-2-cyclopentyl-2-[[1-[[(2S,4R)-4-ethoxy-1-[(2S)-2-[[2-[[(2S)-2-[(4Z,7S)-7-[[2-[formyl(methyl)amino]acetyl]-methylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylcyclohexyl)propanoyl]-methylamino]acetyl]amino]-4-[3-methoxy-4-(trifluoromethyl)cyclohexyl]butanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylcyclobutanecarbonyl]-methylamino]acetyl]-methylamino]-N-ethyl-N,N'-dimethyl-N'-[(2S)-1-[[(2S)-2-methylbutyl]amino]-1-oxopropan-2-yl]butanediamide has a molecular weight of 1487.90 g/mol, XLogP of 5.78, 34 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-cyclopentyl-2-[[1-[[(2S,4R)-4-ethoxy-1-[(2S)-2-[[2-[[(2S)-2-[(4Z,7S)-7-[[2-[formyl(methyl)amino]acetyl]-methylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylcyclohexyl)propanoyl]-methylamino]acetyl]amino]-4-[3-methoxy-4-(trifluoromethyl)cyclohexyl]butanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylcyclobutanecarbonyl]-methylamino]acetyl]-methylamino]-N-ethyl-N,N'-dimethyl-N'-[(2S)-1-[[(2S)-2-methylbutyl]amino]-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 177257367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).