benzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate

C29H30F8N4O4 — CID 175384740

IUPACbenzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
SMILESNc1c(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C2CCC(F)(F)CC2)ccc(C(C(=O)N2CC(F)(F)C2)C(F)C(F)F)c1F
InChIInChI=1S/C29H30F8N4O4/c30-20-17(19(21(31)24(32)33)26(43)41-13-29(36,37)14-41)6-7-18(22(20)38)39-25(42)23(16-8-10-28(34,35)11-9-16)40-27(44)45-12-15-4-2-1-3-5-15/h1-7,16,19,21,23-24H,8-14,38H2,(H,39,42)(H,40,44)/t19?,21?,23-/m0/s1
InChIKeyPWWPWBXAQLDYMT-IRSIHTCSSA-N
MW650.57 g/mol
LogP5.63
Rot. Bonds10

About benzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate

benzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate (PubChem CID 175384740) has the molecular formula C29H30F8N4O4 and a molecular weight of 650.57 g/mol. Its IUPAC name is benzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
PubChem CID175384740
Molecular FormulaC29H30F8N4O4
Molecular Weight650.57 g/mol
Exact Mass650.21
IUPAC Namebenzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
SMILESNc1c(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C2CCC(F)(F)CC2)ccc(C(C(=O)N2CC(F)(F)C2)C(F)C(F)F)c1F
InChIInChI=1S/C29H30F8N4O4/c30-20-17(19(21(31)24(32)33)26(43)41-13-29(36,37)14-41)6-7-18(22(20)38)39-25(42)23(16-8-10-28(34,35)11-9-16)40-27(44)45-12-15-4-2-1-3-5-15/h1-7,16,19,21,23-24H,8-14,38H2,(H,39,42)(H,40,44)/t19?,21?,23-/m0/s1
InChIKeyPWWPWBXAQLDYMT-IRSIHTCSSA-N
XLogP5.63
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.57
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate
CID 175384745
benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate
CID 154618272
methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 58911777
benzyl N-[1-cyclopentyl-2-[[(2S,4S)-4-[[2-cyclopentyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 22863336
methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 90299544
2-(phenylmethoxycarbonylamino)-2-(1-phenylpiperidin-4-yl)acetic acid
CID 155209815
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate
CID 170598554
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 165478968

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate (CID 175384740) is benzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate is Nc1c(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C2CCC(F)(F)CC2)ccc(C(C(=O)N2CC(F)(F)C2)C(F)C(F)F)c1F.
What is the InChIKey of benzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
The InChIKey is PWWPWBXAQLDYMT-IRSIHTCSSA-N. The full InChI is InChI=1S/C29H30F8N4O4/c30-20-17(19(21(31)24(32)33)26(43)41-13-29(36,37)14-41)6-7-18(22(20)38)39-25(42)23(16-8-10-28(34,35)11-9-16)40-27(44)45-12-15-4-2-1-3-5-15/h1-7,16,19,21,23-24H,8-14,38H2,(H,39,42)(H,40,44)/t19?,21?,23-/m0/s1.
What are the key properties of benzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
benzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 650.57 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 175384740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).