(3S)-1-[(2R)-2-[[3-(6-aminohexanoylamino)-1-methylsulfanylcyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide

C41H55N5O4S — CID 58107759

About (3S)-1-[(2R)-2-[[3-(6-aminohexanoylamino)-1-methylsulfanylcyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide

(3S)-1-[(2R)-2-[[3-(6-aminohexanoylamino)-1-methylsulfanylcyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide (PubChem CID 58107759) has the molecular formula C41H55N5O4S and a molecular weight of 713.99 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-[[3-(6-aminohexanoylamino)-1-methylsulfanylcyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(2R)-2-[[3-(6-aminohexanoylamino)-1-methylsulfanylcyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide
• PubChem CID: 58107759
• Molecular Formula: C41H55N5O4S
• Molecular Weight: 713.99 g/mol
• Exact Mass: 713.40
• IUPAC Name: (3S)-1-[(2R)-2-[[3-(6-aminohexanoylamino)-1-methylsulfanylcyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide
• SMILES: CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)C2(SC)CCC(NC(=O)CCCCCN)C2)C1
• InChI: InChI=1S/C41H55N5O4S/c1-3-43-38(49)40(27-30-13-6-4-7-14-30)21-12-24-46(29-40)37(48)35(26-31-18-19-32-15-9-10-16-33(32)25-31)45-39(50)41(51-2)22-20-34(28-41)44-36(47)17-8-5-11-23-42/h4,6-7,9-10,13-16,18-19,25,34-35H,3,5,8,11-12,17,20-24,26-29,42H2,1-2H3,(H,43,49)(H,44,47)(H,45,50)/t34?,35-,40+,41?/m1/s1
• InChIKey: CHWWOCRGJLFTHG-KVAODMFTSA-N
• XLogP: 5.14
• TPSA: 133.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.99
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-[[3-(6-aminohexanoylamino)-1-methylsulfanylcyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide?

The IUPAC name of (3S)-1-[(2R)-2-[[3-(6-aminohexanoylamino)-1-methylsulfanylcyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide (CID 58107759) is (3S)-1-[(2R)-2-[[3-(6-aminohexanoylamino)-1-methylsulfanylcyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(2R)-2-[[3-(6-aminohexanoylamino)-1-methylsulfanylcyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(2R)-2-[[3-(6-aminohexanoylamino)-1-methylsulfanylcyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide is CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)C2(SC)CCC(NC(=O)CCCCCN)C2)C1.

What is the InChIKey of (3S)-1-[(2R)-2-[[3-(6-aminohexanoylamino)-1-methylsulfanylcyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide?

The InChIKey is CHWWOCRGJLFTHG-KVAODMFTSA-N. The full InChI is InChI=1S/C41H55N5O4S/c1-3-43-38(49)40(27-30-13-6-4-7-14-30)21-12-24-46(29-40)37(48)35(26-31-18-19-32-15-9-10-16-33(32)25-31)45-39(50)41(51-2)22-20-34(28-41)44-36(47)17-8-5-11-23-42/h4,6-7,9-10,13-16,18-19,25,34-35H,3,5,8,11-12,17,20-24,26-29,42H2,1-2H3,(H,43,49)(H,44,47)(H,45,50)/t34?,35-,40+,41?/m1/s1.

What are the key properties of (3S)-1-[(2R)-2-[[3-(6-aminohexanoylamino)-1-methylsulfanylcyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide?

(3S)-1-[(2R)-2-[[3-(6-aminohexanoylamino)-1-methylsulfanylcyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide has a molecular weight of 713.99 g/mol, XLogP of 5.14, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2R)-2-[[3-(6-aminohexanoylamino)-1-methylsulfanylcyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 58107759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).