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

C31H39F3N4O5 — CID 25031387

IUPACtert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CN(CC2CC2)c2ccccc21
InChIInChI=1S/C31H39F3N4O5/c1-19(2)38-25-12-8-7-11-24(25)37(17-20-14-15-20)18-23(28(38)40)35-27(39)22(36-29(41)43-30(3,4)5)16-21-10-6-9-13-26(21)42-31(32,33)34/h6-13,19-20,22-23H,14-18H2,1-5H3,(H,35,39)(H,36,41)/t22-,23-/m1/s1
InChIKeyHZYKVQMNBASERA-DHIUTWEWSA-N
MW604.67 g/mol
LogP5.18
Rot. Bonds9

About tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-propan-2-yl-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-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate (PubChem CID 25031387) has the molecular formula C31H39F3N4O5 and a molecular weight of 604.67 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-propan-2-yl-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-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
PubChem CID25031387
Molecular FormulaC31H39F3N4O5
Molecular Weight604.67 g/mol
Exact Mass604.29
IUPAC Nametert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CN(CC2CC2)c2ccccc21
InChIInChI=1S/C31H39F3N4O5/c1-19(2)38-25-12-8-7-11-24(25)37(17-20-14-15-20)18-23(28(38)40)35-27(39)22(36-29(41)43-30(3,4)5)16-21-10-6-9-13-26(21)42-31(32,33)34/h6-13,19-20,22-23H,14-18H2,1-5H3,(H,35,39)(H,36,41)/t22-,23-/m1/s1
InChIKeyHZYKVQMNBASERA-DHIUTWEWSA-N
XLogP5.18
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate (CID 25031387) is tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate is CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CN(CC2CC2)c2ccccc21.
What is the InChIKey of tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The InChIKey is HZYKVQMNBASERA-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H39F3N4O5/c1-19(2)38-25-12-8-7-11-24(25)37(17-20-14-15-20)18-23(28(38)40)35-27(39)22(36-29(41)43-30(3,4)5)16-21-10-6-9-13-26(21)42-31(32,33)34/h6-13,19-20,22-23H,14-18H2,1-5H3,(H,35,39)(H,36,41)/t22-,23-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(3R)-1-(cyclopropylmethyl)-4-oxo-5-propan-2-yl-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-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate has a molecular weight of 604.67 g/mol, XLogP of 5.18, 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-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 25031387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).