[4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate

C32H45N5O8 — CID 142958307

IUPAC[4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate
SMILESCC/C=C\C(=O)NCCCCC(NC(=O)C1(C)COC(c2ccccc2O)=N1)C(=O)OC(C)CC(=O)NC1CCCCNC1=O
InChIInChI=1S/C32H45N5O8/c1-4-5-16-26(39)33-17-10-9-14-24(30(42)45-21(2)19-27(40)35-23-13-8-11-18-34-28(23)41)36-31(43)32(3)20-44-29(37-32)22-12-6-7-15-25(22)38/h5-7,12,15-16,21,23-24,38H,4,8-11,13-14,17-20H2,1-3H3,(H,33,39)(H,34,41)(H,35,40)(H,36,43)/b16-5-
InChIKeyBVGZJZXVQLQCNU-BNCCVWRVSA-N
MW627.74 g/mol
LogP1.77
Rot. Bonds15

About [4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate

[4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate (PubChem CID 142958307) has the molecular formula C32H45N5O8 and a molecular weight of 627.74 g/mol. Its IUPAC name is [4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Name[4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate
PubChem CID142958307
Molecular FormulaC32H45N5O8
Molecular Weight627.74 g/mol
Exact Mass627.33
IUPAC Name[4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate
SMILESCC/C=C\C(=O)NCCCCC(NC(=O)C1(C)COC(c2ccccc2O)=N1)C(=O)OC(C)CC(=O)NC1CCCCNC1=O
InChIInChI=1S/C32H45N5O8/c1-4-5-16-26(39)33-17-10-9-14-24(30(42)45-21(2)19-27(40)35-23-13-8-11-18-34-28(23)41)36-31(43)32(3)20-44-29(37-32)22-12-6-7-15-25(22)38/h5-7,12,15-16,21,23-24,38H,4,8-11,13-14,17-20H2,1-3H3,(H,33,39)(H,34,41)(H,35,40)(H,36,43)/b16-5-
InChIKeyBVGZJZXVQLQCNU-BNCCVWRVSA-N
XLogP1.77
TPSA184.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.74
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate 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

[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate
CID 135469231
[(2S)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[hydroxy-[(E)-octadec-2-enoyl]amino]-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
CID 136703988
3-amino-N-(2-oxoazepan-3-yl)-3-phenylpropanamide;hydrochloride
CID 119949454
(3R)-3-hydroxy-N-[(3R)-2-oxopiperidin-3-yl]hexadecanamide
CID 10595238
(Z)-N-(2-oxoazepan-3-yl)pent-3-enamide
CID 143446170
ethyl N-[(3R)-2-oxoazepan-3-yl]carbamate
CID 10821898
1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 11392789
1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea
CID 94058400
N-[(3S)-2-oxoazepan-3-yl]octadecanamide
CID 11246417
4-amino-3-methoxy-N-(2-oxopiperidin-3-yl)butanamide
CID 103155744
ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate
CID 7004152
2-[benzyl(methyl)amino]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94162151

Frequently Asked Questions

What is the IUPAC name of [4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate?
The IUPAC name of [4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate (CID 142958307) is [4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate.
What is the SMILES notation for [4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate?
The canonical SMILES for [4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate is CC/C=C\C(=O)NCCCCC(NC(=O)C1(C)COC(c2ccccc2O)=N1)C(=O)OC(C)CC(=O)NC1CCCCNC1=O.
What is the InChIKey of [4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate?
The InChIKey is BVGZJZXVQLQCNU-BNCCVWRVSA-N. The full InChI is InChI=1S/C32H45N5O8/c1-4-5-16-26(39)33-17-10-9-14-24(30(42)45-21(2)19-27(40)35-23-13-8-11-18-34-28(23)41)36-31(43)32(3)20-44-29(37-32)22-12-6-7-15-25(22)38/h5-7,12,15-16,21,23-24,38H,4,8-11,13-14,17-20H2,1-3H3,(H,33,39)(H,34,41)(H,35,40)(H,36,43)/b16-5-.
What are the key properties of [4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate?
[4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate has a molecular weight of 627.74 g/mol, XLogP of 1.77, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl] 2-[[2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[[(Z)-pent-2-enoyl]amino]hexanoate is sourced from PubChem (CID 142958307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).