tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate

C30H34F6N4O5 — CID 25031567

IUPACtert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)N[C@@H]1CN(CC2CC2)c2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C30H34F6N4O5/c1-28(2,3)45-27(43)38-20(14-19-8-4-7-11-24(19)44-30(34,35)36)25(41)37-21-16-39(15-18-12-13-18)22-9-5-6-10-23(22)40(26(21)42)17-29(31,32)33/h4-11,18,20-21H,12-17H2,1-3H3,(H,37,41)(H,38,43)/t20-,21-/m1/s1
InChIKeyBBMZSBVXKAUIFI-NHCUHLMSSA-N
MW644.61 g/mol
LogP5.33
Rot. Bonds9

About tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate (PubChem CID 25031567) has the molecular formula C30H34F6N4O5 and a molecular weight of 644.61 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
PubChem CID25031567
Molecular FormulaC30H34F6N4O5
Molecular Weight644.61 g/mol
Exact Mass644.24
IUPAC Nametert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)N[C@@H]1CN(CC2CC2)c2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C30H34F6N4O5/c1-28(2,3)45-27(43)38-20(14-19-8-4-7-11-24(19)44-30(34,35)36)25(41)37-21-16-39(15-18-12-13-18)22-9-5-6-10-23(22)40(26(21)42)17-29(31,32)33/h4-11,18,20-21H,12-17H2,1-3H3,(H,37,41)(H,38,43)/t20-,21-/m1/s1
InChIKeyBBMZSBVXKAUIFI-NHCUHLMSSA-N
XLogP5.33
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.61
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate (CID 25031567) is tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)N[C@@H]1CN(CC2CC2)c2ccccc2N(CC(F)(F)F)C1=O.
What is the InChIKey of tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The InChIKey is BBMZSBVXKAUIFI-NHCUHLMSSA-N. The full InChI is InChI=1S/C30H34F6N4O5/c1-28(2,3)45-27(43)38-20(14-19-8-4-7-11-24(19)44-30(34,35)36)25(41)37-21-16-39(15-18-12-13-18)22-9-5-6-10-23(22)40(26(21)42)17-29(31,32)33/h4-11,18,20-21H,12-17H2,1-3H3,(H,37,41)(H,38,43)/t20-,21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate has a molecular weight of 644.61 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 25031567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).