benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate

C32H43F2N3O5 — CID 14720124

IUPACbenzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate
SMILESCC(C)C(C(=O)NCc1ccccc1)C(=O)NCC(F)(F)C(O)C(CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H43F2N3O5/c1-22(2)27(29(39)35-19-24-14-8-4-9-15-24)30(40)36-21-32(33,34)28(38)26(18-23-12-6-3-7-13-23)37-31(41)42-20-25-16-10-5-11-17-25/h4-5,8-11,14-17,22-23,26-28,38H,3,6-7,12-13,18-21H2,1-2H3,(H,35,39)(H,36,40)(H,37,41)
InChIKeyPQBMZKONXYWBHH-UHFFFAOYSA-N
MW587.71 g/mol
LogP4.95
Rot. Bonds14

About benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate

benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate (PubChem CID 14720124) has the molecular formula C32H43F2N3O5 and a molecular weight of 587.71 g/mol. Its IUPAC name is benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate
PubChem CID14720124
Molecular FormulaC32H43F2N3O5
Molecular Weight587.71 g/mol
Exact Mass587.32
IUPAC Namebenzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate
SMILESCC(C)C(C(=O)NCc1ccccc1)C(=O)NCC(F)(F)C(O)C(CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H43F2N3O5/c1-22(2)27(29(39)35-19-24-14-8-4-9-15-24)30(40)36-21-32(33,34)28(38)26(18-23-12-6-3-7-13-23)37-31(41)42-20-25-16-10-5-11-17-25/h4-5,8-11,14-17,22-23,26-28,38H,3,6-7,12-13,18-21H2,1-2H3,(H,35,39)(H,36,40)(H,37,41)
InChIKeyPQBMZKONXYWBHH-UHFFFAOYSA-N
XLogP4.95
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.71
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(3-methylbutanoylamino)pentan-2-yl]carbamate
CID 14720130
benzyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]carbamate
CID 57124471
methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 67247253
4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoic acid
CID 69295761
benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate
CID 14720136
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
benzyl N-[(2S,3S)-1-cyclohexyl-4-[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]carbamate
CID 67800537
benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 11793083
N-benzyl-3-cyclopropyl-2-methylpropanamide
CID 11218218
benzyl N-[(2S)-1-[[1-cyclohexyl-4,4-difluoro-5-(2-methylbutylamino)-3,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 100979465
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate?
The IUPAC name of benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate (CID 14720124) is benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate is CC(C)C(C(=O)NCc1ccccc1)C(=O)NCC(F)(F)C(O)C(CC1CCCCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate?
The InChIKey is PQBMZKONXYWBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F2N3O5/c1-22(2)27(29(39)35-19-24-14-8-4-9-15-24)30(40)36-21-32(33,34)28(38)26(18-23-12-6-3-7-13-23)37-31(41)42-20-25-16-10-5-11-17-25/h4-5,8-11,14-17,22-23,26-28,38H,3,6-7,12-13,18-21H2,1-2H3,(H,35,39)(H,36,40)(H,37,41).
What are the key properties of benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate?
benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate has a molecular weight of 587.71 g/mol, XLogP of 4.95, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate is sourced from PubChem (CID 14720124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).