(3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-oxobutanoic acid

C51H70N8O11 — CID 166630227

About (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-oxobutanoic acid (PubChem CID 166630227) has the molecular formula C51H70N8O11 and a molecular weight of 971.17 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-oxobutanoic acid
• PubChem CID: 166630227
• Molecular Formula: C51H70N8O11
• Molecular Weight: 971.17 g/mol
• Exact Mass: 970.52
• IUPAC Name: (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1cccnc1)C(=O)N1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C[C@@H]2CCCC[C@@H]21
• InChI: InChI=1S/C51H70N8O11/c1-31(2)25-37(50(68)59-40-19-11-10-18-35(40)28-42(59)48(66)57-39(51(69)70)27-33-15-8-5-9-16-33)56-47(65)41(29-45(62)63)58(3)49(67)38(26-32-13-6-4-7-14-32)55-46(64)36(21-22-43(52)60)54-44(61)23-20-34-17-12-24-53-30-34/h5,8-9,12,15-17,20,23-24,30-32,35-42H,4,6-7,10-11,13-14,18-19,21-22,25-29H2,1-3H3,(H2,52,60)(H,54,61)(H,55,64)(H,56,65)(H,57,66)(H,62,63)(H,69,70)/b23-20+/t35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
• InChIKey: OIEBVIHSULHCDJ-VTDQSBLRSA-N
• XLogP: 3.10
• TPSA: 287.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.17
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-oxobutanoic acid (CID 166630227) is (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1cccnc1)C(=O)N1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C[C@@H]2CCCC[C@@H]21.

What is the InChIKey of (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-oxobutanoic acid?

The InChIKey is OIEBVIHSULHCDJ-VTDQSBLRSA-N. The full InChI is InChI=1S/C51H70N8O11/c1-31(2)25-37(50(68)59-40-19-11-10-18-35(40)28-42(59)48(66)57-39(51(69)70)27-33-15-8-5-9-16-33)56-47(65)41(29-45(62)63)58(3)49(67)38(26-32-13-6-4-7-14-32)55-46(64)36(21-22-43(52)60)54-44(61)23-20-34-17-12-24-53-30-34/h5,8-9,12,15-17,20,23-24,30-32,35-42H,4,6-7,10-11,13-14,18-19,21-22,25-29H2,1-3H3,(H2,52,60)(H,54,61)(H,55,64)(H,56,65)(H,57,66)(H,62,63)(H,69,70)/b23-20+/t35-,36-,37-,38-,39-,40-,41-,42-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-oxobutanoic acid has a molecular weight of 971.17 g/mol, XLogP of 3.10, 24 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 166630227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).