2-[(3R)-5-(2-fluorophenyl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate

C33H35FN4O6 — CID 57153379

About 2-[(3R)-5-(2-fluorophenyl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate

2-[(3R)-5-(2-fluorophenyl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate (PubChem CID 57153379) has the molecular formula C33H35FN4O6 and a molecular weight of 602.66 g/mol. Its IUPAC name is 2-[(3R)-5-(2-fluorophenyl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[(3R)-5-(2-fluorophenyl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate
• PubChem CID: 57153379
• Molecular Formula: C33H35FN4O6
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.25
• IUPAC Name: 2-[(3R)-5-(2-fluorophenyl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate
• SMILES: CC(=O)OCCN1C(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)N=C(c2ccccc2F)c2ccccc21
• InChI: InChI=1S/C33H35FN4O6/c1-21(39)43-19-18-38-27-17-11-9-15-24(27)28(23-14-8-10-16-25(23)34)36-29(31(38)41)37-30(40)26(20-22-12-6-5-7-13-22)35-32(42)44-33(2,3)4/h5-17,26,29H,18-20H2,1-4H3,(H,35,42)(H,37,40)/t26-,29-/m0/s1
• InChIKey: NFQXMLNKQWFXLT-WNJJXGMVSA-N
• XLogP: 4.15
• TPSA: 126.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-(2-fluorophenyl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate?

The IUPAC name of 2-[(3R)-5-(2-fluorophenyl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate (CID 57153379) is 2-[(3R)-5-(2-fluorophenyl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate.

What is the SMILES notation for 2-[(3R)-5-(2-fluorophenyl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate?

The canonical SMILES for 2-[(3R)-5-(2-fluorophenyl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate is CC(=O)OCCN1C(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)N=C(c2ccccc2F)c2ccccc21.

What is the InChIKey of 2-[(3R)-5-(2-fluorophenyl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate?

The InChIKey is NFQXMLNKQWFXLT-WNJJXGMVSA-N. The full InChI is InChI=1S/C33H35FN4O6/c1-21(39)43-19-18-38-27-17-11-9-15-24(27)28(23-14-8-10-16-25(23)34)36-29(31(38)41)37-30(40)26(20-22-12-6-5-7-13-22)35-32(42)44-33(2,3)4/h5-17,26,29H,18-20H2,1-4H3,(H,35,42)(H,37,40)/t26-,29-/m0/s1.

What are the key properties of 2-[(3R)-5-(2-fluorophenyl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate?

2-[(3R)-5-(2-fluorophenyl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate has a molecular weight of 602.66 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-5-(2-fluorophenyl)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate is sourced from PubChem (CID 57153379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).