[3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C35H39F6N5O7 — CID 118305980

About [3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

[3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 118305980) has the molecular formula C35H39F6N5O7 and a molecular weight of 755.71 g/mol. Its IUPAC name is [3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
• PubChem CID: 118305980
• Molecular Formula: C35H39F6N5O7
• Molecular Weight: 755.71 g/mol
• Exact Mass: 755.28
• IUPAC Name: [3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)OCN2C(=O)C(NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c3ccccc3)c3ccccc32)CC1
• InChI: InChI=1S/C35H39F6N5O7/c1-32(2,3)53-31(51)45-33(17-18-33)30(50)52-19-46-24-12-8-7-11-23(24)25(20-9-5-4-6-10-20)43-27(29(46)49)44-28(48)22(14-16-35(39,40)41)21(26(42)47)13-15-34(36,37)38/h4-12,21-22,27H,13-19H2,1-3H3,(H2,42,47)(H,44,48)(H,45,51)/t21-,22+,27?/m0/s1
• InChIKey: PXZMUQSWLLZDRY-QNWUEUMSSA-N
• XLogP: 5.27
• TPSA: 169.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.71
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?

The IUPAC name of [3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 118305980) is [3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

What is the SMILES notation for [3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?

The canonical SMILES for [3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)NC1(C(=O)OCN2C(=O)C(NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c3ccccc3)c3ccccc32)CC1.

What is the InChIKey of [3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?

The InChIKey is PXZMUQSWLLZDRY-QNWUEUMSSA-N. The full InChI is InChI=1S/C35H39F6N5O7/c1-32(2,3)53-31(51)45-33(17-18-33)30(50)52-19-46-24-12-8-7-11-23(24)25(20-9-5-4-6-10-20)43-27(29(46)49)44-28(48)22(14-16-35(39,40)41)21(26(42)47)13-15-34(36,37)38/h4-12,21-22,27H,13-19H2,1-3H3,(H2,42,47)(H,44,48)(H,45,51)/t21-,22+,27?/m0/s1.

What are the key properties of [3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?

[3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 755.71 g/mol, XLogP of 5.27, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 118305980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).