benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate

C31H44F2N2O4 — CID 14720136

IUPACbenzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate
SMILESCC(C)CC(CCCc1ccccc1)C(=O)NCC(F)(F)C(O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H44F2N2O4/c1-22(2)18-26(17-11-16-24-12-7-5-8-13-24)29(37)34-21-31(32,33)28(36)27(19-23(3)4)35-30(38)39-20-25-14-9-6-10-15-25/h5-10,12-15,22-23,26-28,36H,11,16-21H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyUNFFHVPYDICSKT-UHFFFAOYSA-N
MW546.70 g/mol
LogP6.13
Rot. Bonds16

About benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate

benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate (PubChem CID 14720136) has the molecular formula C31H44F2N2O4 and a molecular weight of 546.70 g/mol. Its IUPAC name is benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate
PubChem CID14720136
Molecular FormulaC31H44F2N2O4
Molecular Weight546.70 g/mol
Exact Mass546.33
IUPAC Namebenzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate
SMILESCC(C)CC(CCCc1ccccc1)C(=O)NCC(F)(F)C(O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H44F2N2O4/c1-22(2)18-26(17-11-16-24-12-7-5-8-13-24)29(37)34-21-31(32,33)28(36)27(19-23(3)4)35-30(38)39-20-25-14-9-6-10-15-25/h5-10,12-15,22-23,26-28,36H,11,16-21H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyUNFFHVPYDICSKT-UHFFFAOYSA-N
XLogP6.13
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-amino-2,2-difluoro-6-methyl-3-oxoheptyl)-4-methyl-2-(3-phenylpropyl)pentanamide
CID 142625138
benzyl N-[1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(3-methylbutanoylamino)pentan-2-yl]carbamate
CID 14720130
benzyl N-[5-[[2-(benzylcarbamoyl)-3-methylbutanoyl]amino]-1-cyclohexyl-4,4-difluoro-3-hydroxypentan-2-yl]carbamate
CID 14720124
benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
CID 10913307
methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate
CID 10760235
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
methyl 2-[[methoxy-[1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-5-phenylpentanoate
CID 154261371
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092
benzyl N-(1-amino-5,5-difluoro-2-hydroxy-1-oxohexan-3-yl)carbamate
CID 58908879
2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735094
benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
CID 10179685

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate?
The IUPAC name of benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate (CID 14720136) is benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate?
The canonical SMILES for benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate is CC(C)CC(CCCc1ccccc1)C(=O)NCC(F)(F)C(O)C(CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate?
The InChIKey is UNFFHVPYDICSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F2N2O4/c1-22(2)18-26(17-11-16-24-12-7-5-8-13-24)29(37)34-21-31(32,33)28(36)27(19-23(3)4)35-30(38)39-20-25-14-9-6-10-15-25/h5-10,12-15,22-23,26-28,36H,11,16-21H2,1-4H3,(H,34,37)(H,35,38).
What are the key properties of benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate?
benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate has a molecular weight of 546.70 g/mol, XLogP of 6.13, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,2-difluoro-3-hydroxy-6-methyl-1-[[4-methyl-2-(3-phenylpropyl)pentanoyl]amino]heptan-4-yl]carbamate is sourced from PubChem (CID 14720136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).