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

C39H44N6O6S — CID 168893079

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

N-[[4-[[4-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 168893079) has the molecular formula C39H44N6O6S and a molecular weight of 724.88 g/mol. Its IUPAC name is N-[[4-[[4-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[4-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• PubChem CID: 168893079
• Molecular Formula: C39H44N6O6S
• Molecular Weight: 724.88 g/mol
• Exact Mass: 724.30
• IUPAC Name: N-[[4-[[4-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• SMILES: N[C@@H](Cc1cscn1)C(=O)NCCCCCCCOc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
• InChI: InChI=1S/C39H44N6O6S/c40-33(21-30-24-52-25-42-30)38(48)41-18-4-2-1-3-5-19-50-32-15-11-29(12-16-32)43-37(47)27-8-6-26(7-9-27)22-45(31-13-14-31)39(49)28-10-17-34-35(20-28)51-23-36(46)44-34/h6-12,15-17,20,24-25,31,33H,1-5,13-14,18-19,21-23,40H2,(H,41,48)(H,43,47)(H,44,46)/t33-/m0/s1
• InChIKey: ZYRMSXNPTQPJRV-XIFFEERXSA-N
• XLogP: 5.55
• TPSA: 164.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.88
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
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-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The IUPAC name of N-[[4-[[4-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 168893079) is N-[[4-[[4-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

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

The canonical SMILES for N-[[4-[[4-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is N[C@@H](Cc1cscn1)C(=O)NCCCCCCCOc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1.

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

The InChIKey is ZYRMSXNPTQPJRV-XIFFEERXSA-N. The full InChI is InChI=1S/C39H44N6O6S/c40-33(21-30-24-52-25-42-30)38(48)41-18-4-2-1-3-5-19-50-32-15-11-29(12-16-32)43-37(47)27-8-6-26(7-9-27)22-45(31-13-14-31)39(49)28-10-17-34-35(20-28)51-23-36(46)44-34/h6-12,15-17,20,24-25,31,33H,1-5,13-14,18-19,21-23,40H2,(H,41,48)(H,43,47)(H,44,46)/t33-/m0/s1.

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

N-[[4-[[4-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 724.88 g/mol, XLogP of 5.55, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 168893079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).