benzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate

C25H31ClN2O3 — CID 155082431

IUPACbenzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate
SMILESC=CC[C@H](NNC(=O)OCc1ccccc1)C(C)(C)CCc1cc(C)cc(C(=O)Cl)c1
InChIInChI=1S/C25H31ClN2O3/c1-5-9-22(27-28-24(30)31-17-19-10-7-6-8-11-19)25(3,4)13-12-20-14-18(2)15-21(16-20)23(26)29/h5-8,10-11,14-16,22,27H,1,9,12-13,17H2,2-4H3,(H,28,30)/t22-/m0/s1
InChIKeyWCELQVQPWULMII-QFIPXVFZSA-N
MW442.99 g/mol
LogP5.71
Rot. Bonds11

About benzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate

benzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate (PubChem CID 155082431) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is benzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate
PubChem CID155082431
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC Namebenzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate
SMILESC=CC[C@H](NNC(=O)OCc1ccccc1)C(C)(C)CCc1cc(C)cc(C(=O)Cl)c1
InChIInChI=1S/C25H31ClN2O3/c1-5-9-22(27-28-24(30)31-17-19-10-7-6-8-11-19)25(3,4)13-12-20-14-18(2)15-21(16-20)23(26)29/h5-8,10-11,14-16,22,27H,1,9,12-13,17H2,2-4H3,(H,28,30)/t22-/m0/s1
InChIKeyWCELQVQPWULMII-QFIPXVFZSA-N
XLogP5.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]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

methyl (2S,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204797
methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204804
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
CID 10638414
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 159790663
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
benzyl N-(1-phenylhex-5-en-3-yl)carbamate
CID 11120434
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
benzyl N-[(2R)-1-hydroxy-3,3-dimethylpent-4-en-2-yl]carbamate
CID 101410900

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate?
The IUPAC name of benzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate (CID 155082431) is benzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate.
What is the SMILES notation for benzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate?
The canonical SMILES for benzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate is C=CC[C@H](NNC(=O)OCc1ccccc1)C(C)(C)CCc1cc(C)cc(C(=O)Cl)c1.
What is the InChIKey of benzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate?
The InChIKey is WCELQVQPWULMII-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31ClN2O3/c1-5-9-22(27-28-24(30)31-17-19-10-7-6-8-11-19)25(3,4)13-12-20-14-18(2)15-21(16-20)23(26)29/h5-8,10-11,14-16,22,27H,1,9,12-13,17H2,2-4H3,(H,28,30)/t22-/m0/s1.
What are the key properties of benzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate?
benzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate has a molecular weight of 442.99 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate is sourced from PubChem (CID 155082431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).