benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C32H34F2N2O5 — CID 54068915

IUPACbenzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)CCc1ccccc1
InChIInChI=1S/C32H34F2N2O5/c1-22(2)28(36-31(40)41-21-25-16-10-5-11-17-25)30(39)35-26(20-24-14-8-4-9-15-24)29(38)32(33,34)27(37)19-18-23-12-6-3-7-13-23/h3-17,22,26,28H,18-21H2,1-2H3,(H,35,39)(H,36,40)/t26?,28-/m0/s1
InChIKeyMEZUDDJEDAEEOE-RXBHZZDJSA-N
MW564.63 g/mol
LogP5.07
Rot. Bonds14

About benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 54068915) has the molecular formula C32H34F2N2O5 and a molecular weight of 564.63 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID54068915
Molecular FormulaC32H34F2N2O5
Molecular Weight564.63 g/mol
Exact Mass564.24
IUPAC Namebenzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)CCc1ccccc1
InChIInChI=1S/C32H34F2N2O5/c1-22(2)28(36-31(40)41-21-25-16-10-5-11-17-25)30(39)35-26(20-24-14-8-4-9-15-24)29(38)32(33,34)27(37)19-18-23-12-6-3-7-13-23/h3-17,22,26,28H,18-21H2,1-2H3,(H,35,39)(H,36,40)/t26?,28-/m0/s1
InChIKeyMEZUDDJEDAEEOE-RXBHZZDJSA-N
XLogP5.07
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[1-[[(2S)-5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3002246
(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22865893
pyridin-4-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 22846082
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]carbamate
CID 102317828
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134827096
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[3-methyl-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 89392312

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 54068915) is benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)CCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MEZUDDJEDAEEOE-RXBHZZDJSA-N. The full InChI is InChI=1S/C32H34F2N2O5/c1-22(2)28(36-31(40)41-21-25-16-10-5-11-17-25)30(39)35-26(20-24-14-8-4-9-15-24)29(38)32(33,34)27(37)19-18-23-12-6-3-7-13-23/h3-17,22,26,28H,18-21H2,1-2H3,(H,35,39)(H,36,40)/t26?,28-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 564.63 g/mol, XLogP of 5.07, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 54068915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).