benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate

C22H33N3O5 — CID 18638352

IUPACbenzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
SMILESC=CCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H33N3O5/c1-5-14-23-19(26)18(13-9-10-15-24-20(27)30-22(2,3)4)25-21(28)29-16-17-11-7-6-8-12-17/h5-8,11-12,18H,1,9-10,13-16H2,2-4H3,(H,23,26)(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyCRQXJYCGCSGUEK-SFHVURJKSA-N
MW419.52 g/mol
LogP3.28
Rot. Bonds11

About benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate (PubChem CID 18638352) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
PubChem CID18638352
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Namebenzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
SMILESC=CCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H33N3O5/c1-5-14-23-19(26)18(13-9-10-15-24-20(27)30-22(2,3)4)25-21(28)29-16-17-11-7-6-8-12-17/h5-8,11-12,18H,1,9-10,13-16H2,2-4H3,(H,23,26)(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyCRQXJYCGCSGUEK-SFHVURJKSA-N
XLogP3.28
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-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-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 91271817
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
benzyl (2S)-3-methyl-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 178180173
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
benzyl N-[(2R)-1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 18638334
benzyl N-[(2S)-1-[[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 131727168
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate (CID 18638352) is benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate is C=CCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate?
The InChIKey is CRQXJYCGCSGUEK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-5-14-23-19(26)18(13-9-10-15-24-20(27)30-22(2,3)4)25-21(28)29-16-17-11-7-6-8-12-17/h5-8,11-12,18H,1,9-10,13-16H2,2-4H3,(H,23,26)(H,24,27)(H,25,28)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate has a molecular weight of 419.52 g/mol, XLogP of 3.28, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 18638352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).