(2S)-N-[1-[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxohexanediamide

C25H31N7O6S — CID 171108163

About (2S)-N-[1-[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxohexanediamide

(2S)-N-[1-[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxohexanediamide (PubChem CID 171108163) has the molecular formula C25H31N7O6S and a molecular weight of 557.63 g/mol. Its IUPAC name is (2S)-N-[1-[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxohexanediamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxohexanediamide
• PubChem CID: 171108163
• Molecular Formula: C25H31N7O6S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.21
• IUPAC Name: (2S)-N-[1-[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxohexanediamide
• SMILES: CNC(=O)C(=O)CC[C@H](NC(=O)c1snnc1C)C(=O)Nc1cccn(CC(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)c1=O
• InChI: InChI=1S/C25H31N7O6S/c1-13-21(39-31-30-13)24(37)28-16(7-8-19(33)23(36)26-2)22(35)29-17-4-3-9-32(25(17)38)12-20(34)27-18-11-14-5-6-15(18)10-14/h3-4,9,14-16,18H,5-8,10-12H2,1-2H3,(H,26,36)(H,27,34)(H,28,37)(H,29,35)/t14-,15+,16+,18-/m1/s1
• InChIKey: FVDCATNVOCEUTI-MUQADHOPSA-N
• XLogP: 0.15
• TPSA: 181.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxohexanediamide?

The IUPAC name of (2S)-N-[1-[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxohexanediamide (CID 171108163) is (2S)-N-[1-[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxohexanediamide.

What is the SMILES notation for (2S)-N-[1-[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxohexanediamide?

The canonical SMILES for (2S)-N-[1-[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxohexanediamide is CNC(=O)C(=O)CC[C@H](NC(=O)c1snnc1C)C(=O)Nc1cccn(CC(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)c1=O.

What is the InChIKey of (2S)-N-[1-[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxohexanediamide?

The InChIKey is FVDCATNVOCEUTI-MUQADHOPSA-N. The full InChI is InChI=1S/C25H31N7O6S/c1-13-21(39-31-30-13)24(37)28-16(7-8-19(33)23(36)26-2)22(35)29-17-4-3-9-32(25(17)38)12-20(34)27-18-11-14-5-6-15(18)10-14/h3-4,9,14-16,18H,5-8,10-12H2,1-2H3,(H,26,36)(H,27,34)(H,28,37)(H,29,35)/t14-,15+,16+,18-/m1/s1.

What are the key properties of (2S)-N-[1-[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxohexanediamide?

(2S)-N-[1-[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxohexanediamide has a molecular weight of 557.63 g/mol, XLogP of 0.15, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-5-oxohexanediamide is sourced from PubChem (CID 171108163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).