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-phenylpropan-2-yl]carbamate

C29H35F3N4O4 — CID 25033155

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-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CN(CC2CC2)c2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C29H35F3N4O4/c1-28(2,3)40-27(39)34-21(15-19-9-5-4-6-10-19)25(37)33-22-17-35(16-20-13-14-20)23-11-7-8-12-24(23)36(26(22)38)18-29(30,31)32/h4-12,20-22H,13-18H2,1-3H3,(H,33,37)(H,34,39)/t21-,22-/m1/s1
InChIKeyGJWICHQWPXNIIA-FGZHOGPDSA-N
MW560.62 g/mol
LogP4.43
Rot. Bonds8

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-phenylpropan-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-phenylpropan-2-yl]carbamate (PubChem CID 25033155) has the molecular formula C29H35F3N4O4 and a molecular weight of 560.62 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-phenylpropan-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-phenylpropan-2-yl]carbamate
PubChem CID25033155
Molecular FormulaC29H35F3N4O4
Molecular Weight560.62 g/mol
Exact Mass560.26
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-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CN(CC2CC2)c2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C29H35F3N4O4/c1-28(2,3)40-27(39)34-21(15-19-9-5-4-6-10-19)25(37)33-22-17-35(16-20-13-14-20)23-11-7-8-12-24(23)36(26(22)38)18-29(30,31)32/h4-12,20-22H,13-18H2,1-3H3,(H,33,37)(H,34,39)/t21-,22-/m1/s1
InChIKeyGJWICHQWPXNIIA-FGZHOGPDSA-N
XLogP4.43
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-phenylpropan-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-phenylpropan-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-phenylpropan-2-yl]carbamate (CID 25033155) 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-phenylpropan-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-phenylpropan-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-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)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-phenylpropan-2-yl]carbamate?
The InChIKey is GJWICHQWPXNIIA-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H35F3N4O4/c1-28(2,3)40-27(39)34-21(15-19-9-5-4-6-10-19)25(37)33-22-17-35(16-20-13-14-20)23-11-7-8-12-24(23)36(26(22)38)18-29(30,31)32/h4-12,20-22H,13-18H2,1-3H3,(H,33,37)(H,34,39)/t21-,22-/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-phenylpropan-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-phenylpropan-2-yl]carbamate has a molecular weight of 560.62 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 25033155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).