(2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid

C26H27Cl2N5O7 — CID 59061886

About (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 59061886) has the molecular formula C26H27Cl2N5O7 and a molecular weight of 592.44 g/mol. Its IUPAC name is (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 59061886
• Molecular Formula: C26H27Cl2N5O7
• Molecular Weight: 592.44 g/mol
• Exact Mass: 591.13
• IUPAC Name: (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(Cl)(Cl)C(C)(C)OC(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1nc3ccccc3[nH]1)O2)C(=O)O
• InChI: InChI=1S/C26H27Cl2N5O7/c1-25(2,26(3,27)28)40-24(38)32-17(22(36)37)11-13-8-9-18-16(10-13)29-21(35)19(39-18)12-20(34)33-23-30-14-6-4-5-7-15(14)31-23/h4-10,17,19H,11-12H2,1-3H3,(H,29,35)(H,32,38)(H,36,37)(H2,30,31,33,34)/t17-,19?/m0/s1
• InChIKey: DFQKMAQDKNUFGF-KKFHFHRHSA-N
• XLogP: 3.99
• TPSA: 171.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.44
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid (CID 59061886) is (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid is CC(Cl)(Cl)C(C)(C)OC(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1nc3ccccc3[nH]1)O2)C(=O)O.

What is the InChIKey of (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is DFQKMAQDKNUFGF-KKFHFHRHSA-N. The full InChI is InChI=1S/C26H27Cl2N5O7/c1-25(2,26(3,27)28)40-24(38)32-17(22(36)37)11-13-8-9-18-16(10-13)29-21(35)19(39-18)12-20(34)33-23-30-14-6-4-5-7-15(14)31-23/h4-10,17,19H,11-12H2,1-3H3,(H,29,35)(H,32,38)(H,36,37)(H2,30,31,33,34)/t17-,19?/m0/s1.

What are the key properties of (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 592.44 g/mol, XLogP of 3.99, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 59061886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).