N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide

C31H40N4O5 — CID 163828537

IUPACN-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide
SMILESCc1conc1C(=O)N[C@H](C(=O)Nc1cccc(C2(C(=O)NCC3(C)CCC3)CCOC2)c1)C(C1CC1)C1CC1
InChIInChI=1S/C31H40N4O5/c1-19-16-40-35-25(19)27(36)34-26(24(20-7-8-20)21-9-10-21)28(37)33-23-6-3-5-22(15-23)31(13-14-39-18-31)29(38)32-17-30(2)11-4-12-30/h3,5-6,15-16,20-21,24,26H,4,7-14,17-18H2,1-2H3,(H,32,38)(H,33,37)(H,34,36)/t26-,31?/m0/s1
InChIKeyOBRAYGWBNUVLHT-PAMMARIWSA-N
MW548.68 g/mol
LogP4.12
Rot. Bonds11

About N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide (PubChem CID 163828537) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide
PubChem CID163828537
Molecular FormulaC31H40N4O5
Molecular Weight548.68 g/mol
Exact Mass548.30
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide
SMILESCc1conc1C(=O)N[C@H](C(=O)Nc1cccc(C2(C(=O)NCC3(C)CCC3)CCOC2)c1)C(C1CC1)C1CC1
InChIInChI=1S/C31H40N4O5/c1-19-16-40-35-25(19)27(36)34-26(24(20-7-8-20)21-9-10-21)28(37)33-23-6-3-5-22(15-23)31(13-14-39-18-31)29(38)32-17-30(2)11-4-12-30/h3,5-6,15-16,20-21,24,26H,4,7-14,17-18H2,1-2H3,(H,32,38)(H,33,37)(H,34,36)/t26-,31?/m0/s1
InChIKeyOBRAYGWBNUVLHT-PAMMARIWSA-N
XLogP4.12
TPSA122.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 168764338
N-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 163601074
methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 168764369
4-(3-fluorophenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 60582725
N-(4-methoxy-3-methylphenyl)-4-phenyloxane-4-carboxamide
CID 94637576
methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate
CID 167827227
N-[2-cyclopropyl-2-[(4-phenyloxane-4-carbonyl)amino]ethyl]-4-phenyloxane-4-carboxamide
CID 60615517
1-(3-fluorophenyl)-N-[2-hydroxy-2-(oxan-4-yl)ethyl]cyclobutane-1-carboxamide
CID 71977317
N-(2-amino-1-cyclohexylethyl)-4-phenyloxane-4-carboxamide;hydrochloride
CID 119591634
[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]-3-oxopropan-2-yl]carbamic acid
CID 154944157
6-[[2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetyl]amino]spiro[2H-indole-3,4'-oxane]-1-carboxylic acid
CID 166666284
N-[(2S)-1,1-dicyclopropyl-3-[[6-(5-oxa-8-azaspiro[3.5]nonan-8-yl)-3-pyridinyl]amino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 168764451

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide (CID 163828537) is N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide is Cc1conc1C(=O)N[C@H](C(=O)Nc1cccc(C2(C(=O)NCC3(C)CCC3)CCOC2)c1)C(C1CC1)C1CC1.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is OBRAYGWBNUVLHT-PAMMARIWSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-19-16-40-35-25(19)27(36)34-26(24(20-7-8-20)21-9-10-21)28(37)33-23-6-3-5-22(15-23)31(13-14-39-18-31)29(38)32-17-30(2)11-4-12-30/h3,5-6,15-16,20-21,24,26H,4,7-14,17-18H2,1-2H3,(H,32,38)(H,33,37)(H,34,36)/t26-,31?/m0/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide?
N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 548.68 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 163828537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).