N-[5-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2,5-dioxopentyl]-8-sulfanylquinoline-7-carboxamide

C21H27N7O4S — CID 159141233

About N-[5-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2,5-dioxopentyl]-8-sulfanylquinoline-7-carboxamide

N-[5-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2,5-dioxopentyl]-8-sulfanylquinoline-7-carboxamide (PubChem CID 159141233) has the molecular formula C21H27N7O4S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[5-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2,5-dioxopentyl]-8-sulfanylquinoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2,5-dioxopentyl]-8-sulfanylquinoline-7-carboxamide
• PubChem CID: 159141233
• Molecular Formula: C21H27N7O4S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.18
• IUPAC Name: N-[5-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2,5-dioxopentyl]-8-sulfanylquinoline-7-carboxamide
• SMILES: NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCC(=O)CNC(=O)c1ccc2cccnc2c1S
• InChI: InChI=1S/C21H27N7O4S/c22-19(31)15(4-2-10-26-21(23)24)28-16(30)8-6-13(29)11-27-20(32)14-7-5-12-3-1-9-25-17(12)18(14)33/h1,3,5,7,9,15,33H,2,4,6,8,10-11H2,(H2,22,31)(H,27,32)(H,28,30)(H4,23,24,26)/t15-/m0/s1
• InChIKey: KICQTXNWWZNGSX-HNNXBMFYSA-N
• XLogP: -0.37
• TPSA: 195.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	-0.37
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2,5-dioxopentyl]-8-sulfanylquinoline-7-carboxamide?

The IUPAC name of N-[5-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2,5-dioxopentyl]-8-sulfanylquinoline-7-carboxamide (CID 159141233) is N-[5-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2,5-dioxopentyl]-8-sulfanylquinoline-7-carboxamide.

What is the SMILES notation for N-[5-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2,5-dioxopentyl]-8-sulfanylquinoline-7-carboxamide?

The canonical SMILES for N-[5-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2,5-dioxopentyl]-8-sulfanylquinoline-7-carboxamide is NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCC(=O)CNC(=O)c1ccc2cccnc2c1S.

What is the InChIKey of N-[5-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2,5-dioxopentyl]-8-sulfanylquinoline-7-carboxamide?

The InChIKey is KICQTXNWWZNGSX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N7O4S/c22-19(31)15(4-2-10-26-21(23)24)28-16(30)8-6-13(29)11-27-20(32)14-7-5-12-3-1-9-25-17(12)18(14)33/h1,3,5,7,9,15,33H,2,4,6,8,10-11H2,(H2,22,31)(H,27,32)(H,28,30)(H4,23,24,26)/t15-/m0/s1.

What are the key properties of N-[5-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2,5-dioxopentyl]-8-sulfanylquinoline-7-carboxamide?

N-[5-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2,5-dioxopentyl]-8-sulfanylquinoline-7-carboxamide has a molecular weight of 473.56 g/mol, XLogP of -0.37, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2,5-dioxopentyl]-8-sulfanylquinoline-7-carboxamide is sourced from PubChem (CID 159141233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).