N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-ethoxy-1-hydroxypentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide

C35H49N7O6 — CID 166684167

About N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-ethoxy-1-hydroxypentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide

N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-ethoxy-1-hydroxypentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide (PubChem CID 166684167) has the molecular formula C35H49N7O6 and a molecular weight of 663.82 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-ethoxy-1-hydroxypentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-ethoxy-1-hydroxypentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
• PubChem CID: 166684167
• Molecular Formula: C35H49N7O6
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.37
• IUPAC Name: N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-ethoxy-1-hydroxypentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
• SMILES: CCOC(O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCCN1C(=O)[C@H](Cc1ccccc1)NC
• InChI: InChI=1S/C35H49N7O6/c1-3-48-34(46)27(16-11-18-38-35(36)47)40-31(43)28(21-24-22-39-26-15-8-7-14-25(24)26)41-32(44)30-17-9-10-19-42(30)33(45)29(37-2)20-23-12-5-4-6-13-23/h4-8,12-15,22,27-30,34,37,39,46H,3,9-11,16-21H2,1-2H3,(H,40,43)(H,41,44)(H3,36,38,47)/t27-,28-,29-,30?,34?/m0/s1
• InChIKey: BBBWPWVPDQYHCN-HLSQKJTLSA-N
• XLogP: 1.70
• TPSA: 190.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-ethoxy-1-hydroxypentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide (CID 166684167) is N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-ethoxy-1-hydroxypentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-ethoxy-1-hydroxypentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide is CCOC(O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCCN1C(=O)[C@H](Cc1ccccc1)NC.

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

The InChIKey is BBBWPWVPDQYHCN-HLSQKJTLSA-N. The full InChI is InChI=1S/C35H49N7O6/c1-3-48-34(46)27(16-11-18-38-35(36)47)40-31(43)28(21-24-22-39-26-15-8-7-14-25(24)26)41-32(44)30-17-9-10-19-42(30)33(45)29(37-2)20-23-12-5-4-6-13-23/h4-8,12-15,22,27-30,34,37,39,46H,3,9-11,16-21H2,1-2H3,(H,40,43)(H,41,44)(H3,36,38,47)/t27-,28-,29-,30?,34?/m0/s1.

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

N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-ethoxy-1-hydroxypentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide has a molecular weight of 663.82 g/mol, XLogP of 1.70, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-ethoxy-1-hydroxypentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 166684167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).