benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate

C34H32F3N3O3 — CID 155538310

IUPACbenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1cc(C(F)(F)F)ccn1)CCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H32F3N3O3/c35-34(36,37)28-20-21-38-30(23-28)19-18-29(17-16-25-10-4-1-5-11-25)39-32(41)31(22-26-12-6-2-7-13-26)40-33(42)43-24-27-14-8-3-9-15-27/h1-15,18-21,23,29,31H,16-17,22,24H2,(H,39,41)(H,40,42)/b19-18+/t29-,31-/m0/s1
InChIKeyQARNMPSHGVOBHU-KKLGXJKSSA-N
MW587.64 g/mol
LogP6.77
Rot. Bonds12

About benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate (PubChem CID 155538310) has the molecular formula C34H32F3N3O3 and a molecular weight of 587.64 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate
PubChem CID155538310
Molecular FormulaC34H32F3N3O3
Molecular Weight587.64 g/mol
Exact Mass587.24
IUPAC Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1cc(C(F)(F)F)ccn1)CCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H32F3N3O3/c35-34(36,37)28-20-21-38-30(23-28)19-18-29(17-16-25-10-4-1-5-11-25)39-32(41)31(22-26-12-6-2-7-13-26)40-33(42)43-24-27-14-8-3-9-15-27/h1-15,18-21,23,29,31H,16-17,22,24H2,(H,39,41)(H,40,42)/b19-18+/t29-,31-/m0/s1
InChIKeyQARNMPSHGVOBHU-KKLGXJKSSA-N
XLogP6.77
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate with MolForge

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Related Compounds

S9947
CID 656730
(1-(3-Hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl)-carbamic acid pyridin-4-ylmethyl ester
CID 5289091
L-Lyxonamide, 2,4,5-trideoxy-4-((3-methyl-1-oxo-2-(((phenylmethoxy)carbonyl)amino)butyl)amino)-N-(2-methyl-1-(((phenylmethyl)amino)carbonyl)propyl)-5-phenyl-2-((2-(2-pyridinyl)ethyl)amino)-, (1(S),4(S))-
CID 460206
Calpain Inhibitor XII
CID 16760340
Carbamic acid, (1-(((3,3-difluoro-2-oxo-5-phenyl-1-(phenylmethyl)pentyl)amino)carbonyl)-2-methylpropyl)-, 2-pyridinylmethyl ester, (S-(R*,R*))-
CID 452982
Carbamic acid, (1-(((3,3-difluoro-2-oxo-1-(phenylmethyl)-5-(2-pyridinyl)pentyl)amino)carbonyl)-2-methylpropyl)-, phenylmethyl ester, (S-(R*,R*))-
CID 452984
{1-[2-Oxo-1-phenethyl-3-(3-phenyl-propylsulfanyl)-propylcarbamoyl]-2-phenyl-ethyl}-carbamic acid pyridin-3-ylmethyl ester
CID 9809035
(2R,3R,4S)-N-(2-(Benzylamino)-4-((N-(2-pyridinylmethoxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
CID 460228
(2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine (2-pyridinyl)methylamide
CID 460234
(S)-2'-(alpha-Methylbenzyloxycarbonylaminomethyl)biphenyl-2-carboxylic acid 2-(2-pyridyl)-ethylamide
CID 9847973
(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-carbamic acid benzyl ester
CID 10097385
{2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid pyridin-4-ylmethyl ester
CID 10256440

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate (CID 155538310) is benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1cc(C(F)(F)F)ccn1)CCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate?
The InChIKey is QARNMPSHGVOBHU-KKLGXJKSSA-N. The full InChI is InChI=1S/C34H32F3N3O3/c35-34(36,37)28-20-21-38-30(23-28)19-18-29(17-16-25-10-4-1-5-11-25)39-32(41)31(22-26-12-6-2-7-13-26)40-33(42)43-24-27-14-8-3-9-15-27/h1-15,18-21,23,29,31H,16-17,22,24H2,(H,39,41)(H,40,42)/b19-18+/t29-,31-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate has a molecular weight of 587.64 g/mol, XLogP of 6.77, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-[4-(trifluoromethyl)-2-pyridinyl]pent-1-en-3-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 155538310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).