N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C38H41N7O6S — CID 168893186

About N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 168893186) has the molecular formula C38H41N7O6S and a molecular weight of 723.86 g/mol. Its IUPAC name is N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• PubChem CID: 168893186
• Molecular Formula: C38H41N7O6S
• Molecular Weight: 723.86 g/mol
• Exact Mass: 723.28
• IUPAC Name: N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• SMILES: N[C@@H](Cc1cscn1)C(=O)NCCCCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
• InChI: InChI=1S/C38H41N7O6S/c39-31(19-29-22-52-23-42-29)37(49)41-17-3-1-2-16-40-35(47)25-8-11-28(12-9-25)43-36(48)26-6-4-24(5-7-26)20-45(30-13-14-30)38(50)27-10-15-32-33(18-27)51-21-34(46)44-32/h4-12,15,18,22-23,30-31H,1-3,13-14,16-17,19-21,39H2,(H,40,47)(H,41,49)(H,43,48)(H,44,46)/t31-/m0/s1
• InChIKey: PMNBCWOUZHWKSP-HKBQPEDESA-N
• XLogP: 4.12
• TPSA: 184.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The IUPAC name of N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 168893186) is N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

What is the SMILES notation for N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The canonical SMILES for N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is N[C@@H](Cc1cscn1)C(=O)NCCCCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1.

What is the InChIKey of N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The InChIKey is PMNBCWOUZHWKSP-HKBQPEDESA-N. The full InChI is InChI=1S/C38H41N7O6S/c39-31(19-29-22-52-23-42-29)37(49)41-17-3-1-2-16-40-35(47)25-8-11-28(12-9-25)43-36(48)26-6-4-24(5-7-26)20-45(30-13-14-30)38(50)27-10-15-32-33(18-27)51-21-34(46)44-32/h4-12,15,18,22-23,30-31H,1-3,13-14,16-17,19-21,39H2,(H,40,47)(H,41,49)(H,43,48)(H,44,46)/t31-/m0/s1.

What are the key properties of N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 723.86 g/mol, XLogP of 4.12, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 168893186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).