(2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide

C42H52N8O7S — CID 166680511

About (2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide

(2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide (PubChem CID 166680511) has the molecular formula C42H52N8O7S and a molecular weight of 812.99 g/mol. Its IUPAC name is (2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
• PubChem CID: 166680511
• Molecular Formula: C42H52N8O7S
• Molecular Weight: 812.99 g/mol
• Exact Mass: 812.37
• IUPAC Name: (2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
• SMILES: C=CS(=O)(=O)NC(Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(N)=O)C(=O)NCc1ccc(C)cc1
• InChI: InChI=1S/C42H52N8O7S/c1-3-58(56,57)49-36(24-29-12-5-4-6-13-29)41(54)50-23-10-9-17-37(50)40(53)48-35(25-31-27-45-33-15-8-7-14-32(31)33)39(52)47-34(16-11-22-44-42(43)55)38(51)46-26-30-20-18-28(2)19-21-30/h3-8,12-15,18-21,27,34-37,45,49H,1,9-11,16-17,22-26H2,2H3,(H,46,51)(H,47,52)(H,48,53)(H3,43,44,55)/t34?,35?,36?,37-/m0/s1
• InChIKey: DPCGAHFBZZFQOG-ZVWHPUMQSA-N
• XLogP: 2.81
• TPSA: 224.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.99
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide (CID 166680511) is (2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide is C=CS(=O)(=O)NC(Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(N)=O)C(=O)NCc1ccc(C)cc1.

What is the InChIKey of (2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide?

The InChIKey is DPCGAHFBZZFQOG-ZVWHPUMQSA-N. The full InChI is InChI=1S/C42H52N8O7S/c1-3-58(56,57)49-36(24-29-12-5-4-6-13-29)41(54)50-23-10-9-17-37(50)40(53)48-35(25-31-27-45-33-15-8-7-14-32(31)33)39(52)47-34(16-11-22-44-42(43)55)38(51)46-26-30-20-18-28(2)19-21-30/h3-8,12-15,18-21,27,34-37,45,49H,1,9-11,16-17,22-26H2,2H3,(H,46,51)(H,47,52)(H,48,53)(H3,43,44,55)/t34?,35?,36?,37-/m0/s1.

What are the key properties of (2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide?

(2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide has a molecular weight of 812.99 g/mol, XLogP of 2.81, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[5-(carbamoylamino)-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-(ethenylsulfonylamino)-3-phenylpropanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 166680511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).