benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

C28H28F3N3O4 — CID 66639506

IUPACbenzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)c1cccnc1CC(=O)[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H28F3N3O4/c1-28(2,3)34-26(36)19-10-7-11-32-23(19)15-25(35)24(13-18-12-21(30)22(31)14-20(18)29)33-27(37)38-16-17-8-5-4-6-9-17/h4-12,14,24H,13,15-16H2,1-3H3,(H,33,37)(H,34,36)/t24-/m1/s1
InChIKeyPYESHRYNQBKUQT-XMMPIXPASA-N
MW527.54 g/mol
LogP4.68
Rot. Bonds9

About benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 66639506) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
PubChem CID66639506
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Namebenzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)c1cccnc1CC(=O)[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H28F3N3O4/c1-28(2,3)34-26(36)19-10-7-11-32-23(19)15-25(35)24(13-18-12-21(30)22(31)14-20(18)29)33-27(37)38-16-17-8-5-4-6-9-17/h4-12,14,24H,13,15-16H2,1-3H3,(H,33,37)(H,34,36)/t24-/m1/s1
InChIKeyPYESHRYNQBKUQT-XMMPIXPASA-N
XLogP4.68
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
(2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 66771528
benzyl N-[(2S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
CID 22858358
2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
CID 66638851
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819661
3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155695528
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 503106
3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103822530

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 66639506) is benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is CC(C)(C)NC(=O)c1cccnc1CC(=O)[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The InChIKey is PYESHRYNQBKUQT-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-28(2,3)34-26(36)19-10-7-11-32-23(19)15-25(35)24(13-18-12-21(30)22(31)14-20(18)29)33-27(37)38-16-17-8-5-4-6-9-17/h4-12,14,24H,13,15-16H2,1-3H3,(H,33,37)(H,34,36)/t24-/m1/s1.
What are the key properties of benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 527.54 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 66639506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).