(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-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]piperidine-2-carboxamide

C38H51ClN8O8S — CID 166680593

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-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]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-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]piperidine-2-carboxamide (PubChem CID 166680593) has the molecular formula C38H51ClN8O8S and a molecular weight of 815.39 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-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]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-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]piperidine-2-carboxamide
• PubChem CID: 166680593
• Molecular Formula: C38H51ClN8O8S
• Molecular Weight: 815.39 g/mol
• Exact Mass: 814.32
• 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-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]piperidine-2-carboxamide
• SMILES: Cc1ccc(CNC(=O)C(CCCNC(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)C(CCS(C)(=O)=O)NC(=O)CCl)cc1
• InChI: InChI=1S/C38H51ClN8O8S/c1-24-12-14-25(15-13-24)22-43-34(49)29(10-7-17-41-38(40)53)45-35(50)31(20-26-23-42-28-9-4-3-8-27(26)28)46-36(51)32-11-5-6-18-47(32)37(52)30(44-33(48)21-39)16-19-56(2,54)55/h3-4,8-9,12-15,23,29-32,42H,5-7,10-11,16-22H2,1-2H3,(H,43,49)(H,44,48)(H,45,50)(H,46,51)(H3,40,41,53)/t29?,30?,31?,32-/m0/s1
• InChIKey: LPRIWFZLNAQNFD-OWXMFSIZSA-N
• XLogP: 1.29
• TPSA: 241.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.39
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]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-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]piperidine-2-carboxamide (CID 166680593) 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-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]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-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]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-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]piperidine-2-carboxamide is Cc1ccc(CNC(=O)C(CCCNC(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)C(CCS(C)(=O)=O)NC(=O)CCl)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-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]piperidine-2-carboxamide?

The InChIKey is LPRIWFZLNAQNFD-OWXMFSIZSA-N. The full InChI is InChI=1S/C38H51ClN8O8S/c1-24-12-14-25(15-13-24)22-43-34(49)29(10-7-17-41-38(40)53)45-35(50)31(20-26-23-42-28-9-4-3-8-27(26)28)46-36(51)32-11-5-6-18-47(32)37(52)30(44-33(48)21-39)16-19-56(2,54)55/h3-4,8-9,12-15,23,29-32,42H,5-7,10-11,16-22H2,1-2H3,(H,43,49)(H,44,48)(H,45,50)(H,46,51)(H3,40,41,53)/t29?,30?,31?,32-/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-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]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-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]piperidine-2-carboxamide has a molecular weight of 815.39 g/mol, XLogP of 1.29, 19 rotatable bonds, 7 hydrogen bond donors, and 8 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-[(2-chloroacetyl)amino]-4-methylsulfonylbutanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 166680593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).