benzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate

C22H26N4O5 — CID 59038132

IUPACbenzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
SMILESC/C=C/[C@H](CCC(N)=O)NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C22H26N4O5/c1-2-7-17(11-12-19(23)27)24-20(28)14-26-13-6-10-18(21(26)29)25-22(30)31-15-16-8-4-3-5-9-16/h2-10,13,17H,11-12,14-15H2,1H3,(H2,23,27)(H,24,28)(H,25,30)/b7-2+/t17-/m1/s1
InChIKeyUOHJDIBTMVFJQK-WJCMJQHKSA-N
MW426.47 g/mol
LogP1.92
Rot. Bonds10

About benzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate

benzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate (PubChem CID 59038132) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is benzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
PubChem CID59038132
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Namebenzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
SMILESC/C=C/[C@H](CCC(N)=O)NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C22H26N4O5/c1-2-7-17(11-12-19(23)27)24-20(28)14-26-13-6-10-18(21(26)29)25-22(30)31-15-16-8-4-3-5-9-16/h2-10,13,17H,11-12,14-15H2,1H3,(H2,23,27)(H,24,28)(H,25,30)/b7-2+/t17-/m1/s1
InChIKeyUOHJDIBTMVFJQK-WJCMJQHKSA-N
XLogP1.92
TPSA132.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]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

ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate
CID 15954621
benzyl N-[1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
CID 139925093
ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10908620
benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate
CID 59038135
2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid
CID 66854688
benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
CID 173250177
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate
CID 78412240
benzyl (2R)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 174678896
benzyl N-[2-oxo-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-6-phenyl-3-pyridinyl]carbamate
CID 139631472
benzyl N-(2-bromophenyl)carbamate
CID 4935706
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate (CID 59038132) is benzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate is C/C=C/[C@H](CCC(N)=O)NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O.
What is the InChIKey of benzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate?
The InChIKey is UOHJDIBTMVFJQK-WJCMJQHKSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-2-7-17(11-12-19(23)27)24-20(28)14-26-13-6-10-18(21(26)29)25-22(30)31-15-16-8-4-3-5-9-16/h2-10,13,17H,11-12,14-15H2,1H3,(H2,23,27)(H,24,28)(H,25,30)/b7-2+/t17-/m1/s1.
What are the key properties of benzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate?
benzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate has a molecular weight of 426.47 g/mol, XLogP of 1.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 59038132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).