[(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C37H45F4N5O7 — CID 118322473

About [(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 118322473) has the molecular formula C37H45F4N5O7 and a molecular weight of 747.79 g/mol. Its IUPAC name is [(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 118322473
• Molecular Formula: C37H45F4N5O7
• Molecular Weight: 747.79 g/mol
• Exact Mass: 747.33
• IUPAC Name: [(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](CC2CC2)C(N)=O)N=C(c2ccccc2)c2cccc(F)c21
• InChI: InChI=1S/C37H45F4N5O7/c1-20(2)27(44-35(51)53-36(3,4)5)34(50)52-19-46-29-24(12-9-13-26(29)38)28(22-10-7-6-8-11-22)43-31(33(46)49)45-32(48)23(16-17-37(39,40)41)25(30(42)47)18-21-14-15-21/h6-13,20-21,23,25,27,31H,14-19H2,1-5H3,(H2,42,47)(H,44,51)(H,45,48)/t23-,25-,27+,31-/m1/s1
• InChIKey: HPAVEMYMVLPYHN-BOLGMHEXSA-N
• XLogP: 5.36
• TPSA: 169.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.79
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 118322473) is [(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](CC2CC2)C(N)=O)N=C(c2ccccc2)c2cccc(F)c21.

What is the InChIKey of [(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is HPAVEMYMVLPYHN-BOLGMHEXSA-N. The full InChI is InChI=1S/C37H45F4N5O7/c1-20(2)27(44-35(51)53-36(3,4)5)34(50)52-19-46-29-24(12-9-13-26(29)38)28(22-10-7-6-8-11-22)43-31(33(46)49)45-32(48)23(16-17-37(39,40)41)25(30(42)47)18-21-14-15-21/h6-13,20-21,23,25,27,31H,14-19H2,1-5H3,(H2,42,47)(H,44,51)(H,45,48)/t23-,25-,27+,31-/m1/s1.

What are the key properties of [(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 747.79 g/mol, XLogP of 5.36, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2R)-2-[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 118322473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).