(2S)-N-[1-[[5-(carbamoylamino)-1-(cyclobutylamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-phenylpropanoyl]piperidine-2-carboxamide

C38H49ClN8O6 — CID 166680679

About (2S)-N-[1-[[5-(carbamoylamino)-1-(cyclobutylamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-phenylpropanoyl]piperidine-2-carboxamide

(2S)-N-[1-[[5-(carbamoylamino)-1-(cyclobutylamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-phenylpropanoyl]piperidine-2-carboxamide (PubChem CID 166680679) has the molecular formula C38H49ClN8O6 and a molecular weight of 749.31 g/mol. Its IUPAC name is (2S)-N-[1-[[5-(carbamoylamino)-1-(cyclobutylamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-phenylpropanoyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[5-(carbamoylamino)-1-(cyclobutylamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-phenylpropanoyl]piperidine-2-carboxamide
• PubChem CID: 166680679
• Molecular Formula: C38H49ClN8O6
• Molecular Weight: 749.31 g/mol
• Exact Mass: 748.35
• IUPAC Name: (2S)-N-[1-[[5-(carbamoylamino)-1-(cyclobutylamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-phenylpropanoyl]piperidine-2-carboxamide
• SMILES: NC(=O)NCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)C(Cc1ccccc1)NC(=O)CCl)C(=O)NC1CCC1
• InChI: InChI=1S/C38H49ClN8O6/c39-22-33(48)44-31(20-24-10-2-1-3-11-24)37(52)47-19-7-6-17-32(47)36(51)46-30(21-25-23-42-28-15-5-4-14-27(25)28)35(50)45-29(16-9-18-41-38(40)53)34(49)43-26-12-8-13-26/h1-5,10-11,14-15,23,26,29-32,42H,6-9,12-13,16-22H2,(H,43,49)(H,44,48)(H,45,50)(H,46,51)(H3,40,41,53)/t29?,30?,31?,32-/m0/s1
• InChIKey: VSBBVEVWYOVHCM-OWXMFSIZSA-N
• XLogP: 2.14
• TPSA: 207.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.31
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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-(cyclobutylamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-phenylpropanoyl]piperidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-[[5-(carbamoylamino)-1-(cyclobutylamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-phenylpropanoyl]piperidine-2-carboxamide (CID 166680679) is (2S)-N-[1-[[5-(carbamoylamino)-1-(cyclobutylamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-phenylpropanoyl]piperidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[1-[[5-(carbamoylamino)-1-(cyclobutylamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-phenylpropanoyl]piperidine-2-carboxamide is NC(=O)NCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)C(Cc1ccccc1)NC(=O)CCl)C(=O)NC1CCC1.

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

The InChIKey is VSBBVEVWYOVHCM-OWXMFSIZSA-N. The full InChI is InChI=1S/C38H49ClN8O6/c39-22-33(48)44-31(20-24-10-2-1-3-11-24)37(52)47-19-7-6-17-32(47)36(51)46-30(21-25-23-42-28-15-5-4-14-27(25)28)35(50)45-29(16-9-18-41-38(40)53)34(49)43-26-12-8-13-26/h1-5,10-11,14-15,23,26,29-32,42H,6-9,12-13,16-22H2,(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-(cyclobutylamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-phenylpropanoyl]piperidine-2-carboxamide?

(2S)-N-[1-[[5-(carbamoylamino)-1-(cyclobutylamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-phenylpropanoyl]piperidine-2-carboxamide has a molecular weight of 749.31 g/mol, XLogP of 2.14, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[5-(carbamoylamino)-1-(cyclobutylamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-phenylpropanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 166680679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).