6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide

C29H36N6O4S — CID 167151318

About 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide

6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide (PubChem CID 167151318) has the molecular formula C29H36N6O4S and a molecular weight of 564.71 g/mol. Its IUPAC name is 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide
• PubChem CID: 167151318
• Molecular Formula: C29H36N6O4S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.25
• IUPAC Name: 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide
• SMILES: NCCCCC(NC(=O)[C@H](CS)NC(=O)C(Cc1ccncc1)NC(=O)Cc1ccc2ccccc2c1)C(N)=O
• InChI: InChI=1S/C29H36N6O4S/c30-12-4-3-7-23(27(31)37)34-29(39)25(18-40)35-28(38)24(16-19-10-13-32-14-11-19)33-26(36)17-20-8-9-21-5-1-2-6-22(21)15-20/h1-2,5-6,8-11,13-15,23-25,40H,3-4,7,12,16-18,30H2,(H2,31,37)(H,33,36)(H,34,39)(H,35,38)/t23?,24?,25-/m0/s1
• InChIKey: BHXOWQOWCHDYGK-STEQJIOHSA-N
• XLogP: 1.02
• TPSA: 169.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide?

The IUPAC name of 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide (CID 167151318) is 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide.

What is the SMILES notation for 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide?

The canonical SMILES for 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide is NCCCCC(NC(=O)[C@H](CS)NC(=O)C(Cc1ccncc1)NC(=O)Cc1ccc2ccccc2c1)C(N)=O.

What is the InChIKey of 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide?

The InChIKey is BHXOWQOWCHDYGK-STEQJIOHSA-N. The full InChI is InChI=1S/C29H36N6O4S/c30-12-4-3-7-23(27(31)37)34-29(39)25(18-40)35-28(38)24(16-19-10-13-32-14-11-19)33-26(36)17-20-8-9-21-5-1-2-6-22(21)15-20/h1-2,5-6,8-11,13-15,23-25,40H,3-4,7,12,16-18,30H2,(H2,31,37)(H,33,36)(H,34,39)(H,35,38)/t23?,24?,25-/m0/s1.

What are the key properties of 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide?

6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide has a molecular weight of 564.71 g/mol, XLogP of 1.02, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide is sourced from PubChem (CID 167151318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).