ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate

C28H31ClN4O6 — CID 59879514

IUPACethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc([C@H](CC(C)C)NC(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)cc2)no1
InChIInChI=1S/C28H31ClN4O6/c1-4-38-27(36)16-24(34)25-15-23(33-39-25)22(13-17(2)3)31-26(35)14-18-9-11-19(12-10-18)30-28(37)32-21-8-6-5-7-20(21)29/h5-12,15,17,22H,4,13-14,16H2,1-3H3,(H,31,35)(H2,30,32,37)/t22-/m0/s1
InChIKeyIONUYHIBKUSGBV-QFIPXVFZSA-N
MW555.03 g/mol
LogP5.55
Rot. Bonds12

About ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate

ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate (PubChem CID 59879514) has the molecular formula C28H31ClN4O6 and a molecular weight of 555.03 g/mol. Its IUPAC name is ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate
PubChem CID59879514
Molecular FormulaC28H31ClN4O6
Molecular Weight555.03 g/mol
Exact Mass554.19
IUPAC Nameethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc([C@H](CC(C)C)NC(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)cc2)no1
InChIInChI=1S/C28H31ClN4O6/c1-4-38-27(36)16-24(34)25-15-23(33-39-25)22(13-17(2)3)31-26(35)14-18-9-11-19(12-10-18)30-28(37)32-21-8-6-5-7-20(21)29/h5-12,15,17,22H,4,13-14,16H2,1-3H3,(H,31,35)(H2,30,32,37)/t22-/m0/s1
InChIKeyIONUYHIBKUSGBV-QFIPXVFZSA-N
XLogP5.55
TPSA139.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.03
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate with MolForge

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Related Compounds

3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid
CID 18313934
3-[4-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]imidazol-1-yl]propanoic acid
CID 18363396
3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 18313931
2-[4-[(2,6-dichlorophenyl)carbamoylamino]phenyl]-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]acetamide
CID 141016993
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876
(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
CID 71192697
1-(2-chlorophenyl)-3-(4-ethyl-3-fluorophenyl)urea
CID 71013470
methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate
CID 67353470
[2-(2-chloroanilino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608586
ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate
CID 171679582
4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
CID 10165378
ethyl 2-[(4-chlorophenyl)carbamoylamino]benzoate
CID 787988

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate (CID 59879514) is ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate is CCOC(=O)CC(=O)c1cc([C@H](CC(C)C)NC(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)cc2)no1.
What is the InChIKey of ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate?
The InChIKey is IONUYHIBKUSGBV-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H31ClN4O6/c1-4-38-27(36)16-24(34)25-15-23(33-39-25)22(13-17(2)3)31-26(35)14-18-9-11-19(12-10-18)30-28(37)32-21-8-6-5-7-20(21)29/h5-12,15,17,22H,4,13-14,16H2,1-3H3,(H,31,35)(H2,30,32,37)/t22-/m0/s1.
What are the key properties of ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate?
ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate has a molecular weight of 555.03 g/mol, XLogP of 5.55, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate is sourced from PubChem (CID 59879514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).