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

C35H41F6N5O6 — CID 90084074

IUPAC[(3S)-3-[(2R,3S)-1-amino-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C(=O)OCN2C(=O)[C@H](C(N)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c3ccccc3)c3ccccc32)CC1
InChIInChI=1S/C35H41F6N5O6/c1-32(2,3)52-31(50)45-33(17-18-33)30(49)51-19-46-24-12-8-7-11-23(24)26(20-9-5-4-6-10-20)44-27(29(46)48)25(42)21(13-15-34(36,37)38)22(28(43)47)14-16-35(39,40)41/h4-12,21-22,25,27H,13-19,42H2,1-3H3,(H2,43,47)(H,45,50)/t21-,22+,25?,27+/m1/s1
InChIKeyKUBUJWUFTPMFNX-ITEZPXOPSA-N
MW741.73 g/mol
LogP5.53
Rot. Bonds13

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

[(3S)-3-[(2R,3S)-1-amino-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 90084074) has the molecular formula C35H41F6N5O6 and a molecular weight of 741.73 g/mol. Its IUPAC name is [(3S)-3-[(2R,3S)-1-amino-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(3S)-3-[(2R,3S)-1-amino-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID90084074
Molecular FormulaC35H41F6N5O6
Molecular Weight741.73 g/mol
Exact Mass741.30
IUPAC Name[(3S)-3-[(2R,3S)-1-amino-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C(=O)OCN2C(=O)[C@H](C(N)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c3ccccc3)c3ccccc32)CC1
InChIInChI=1S/C35H41F6N5O6/c1-32(2,3)52-31(50)45-33(17-18-33)30(49)51-19-46-24-12-8-7-11-23(24)26(20-9-5-4-6-10-20)44-27(29(46)48)25(42)21(13-15-34(36,37)38)22(28(43)47)14-16-35(39,40)41/h4-12,21-22,25,27H,13-19,42H2,1-3H3,(H2,43,47)(H,45,50)/t21-,22+,25?,27+/m1/s1
InChIKeyKUBUJWUFTPMFNX-ITEZPXOPSA-N
XLogP5.53
TPSA166.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.73
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2R,3S)-1-amino-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of [(3S)-3-[(2R,3S)-1-amino-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 90084074) is [(3S)-3-[(2R,3S)-1-amino-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]-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 [(3S)-3-[(2R,3S)-1-amino-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for [(3S)-3-[(2R,3S)-1-amino-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]-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@H](C(N)[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 [(3S)-3-[(2R,3S)-1-amino-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is KUBUJWUFTPMFNX-ITEZPXOPSA-N. The full InChI is InChI=1S/C35H41F6N5O6/c1-32(2,3)52-31(50)45-33(17-18-33)30(49)51-19-46-24-12-8-7-11-23(24)26(20-9-5-4-6-10-20)44-27(29(46)48)25(42)21(13-15-34(36,37)38)22(28(43)47)14-16-35(39,40)41/h4-12,21-22,25,27H,13-19,42H2,1-3H3,(H2,43,47)(H,45,50)/t21-,22+,25?,27+/m1/s1.
What are the key properties of [(3S)-3-[(2R,3S)-1-amino-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
[(3S)-3-[(2R,3S)-1-amino-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]-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 741.73 g/mol, XLogP of 5.53, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2R,3S)-1-amino-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]-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 90084074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).