N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide

C23H35N3O3 — CID 129423450

IUPACN-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCCOc1ccc(CN(Cc2nc(C(=O)N[C@@H](C)CC)co2)[C@H](C)C(C)C)cc1
InChIInChI=1S/C23H35N3O3/c1-7-17(5)24-23(27)21-15-29-22(25-21)14-26(18(6)16(3)4)13-19-9-11-20(12-10-19)28-8-2/h9-12,15-18H,7-8,13-14H2,1-6H3,(H,24,27)/t17-,18+/m0/s1
InChIKeyYPFOFADEDULNQX-ZWKOTPCHSA-N
MW401.55 g/mol
LogP4.65
Rot. Bonds11

About N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide

N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 129423450) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
PubChem CID129423450
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC NameN-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCCOc1ccc(CN(Cc2nc(C(=O)N[C@@H](C)CC)co2)[C@H](C)C(C)C)cc1
InChIInChI=1S/C23H35N3O3/c1-7-17(5)24-23(27)21-15-29-22(25-21)14-26(18(6)16(3)4)13-19-9-11-20(12-10-19)28-8-2/h9-12,15-18H,7-8,13-14H2,1-6H3,(H,24,27)/t17-,18+/m0/s1
InChIKeyYPFOFADEDULNQX-ZWKOTPCHSA-N
XLogP4.65
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[[(4-methylphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxamide
CID 42834911
N-[(2S)-butan-2-yl]-2-[[(2,5-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155463
N-[(2R)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 98754384
N-[(2S)-butan-2-yl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93097615
2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 42833530
1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 93155193
N-ethyl-2-[[(4-methoxyphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 42831339
N-[(2R)-butan-2-yl]-2-[[[(2R)-butan-2-yl]-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 98627933
2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide
CID 46001283
N-[(2R)-butan-2-yl]-2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156787
N-[(2R)-butan-2-yl]-2-[[[(2R)-butan-2-yl]-(3-methylbutanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 7399785
N-[(2S)-butan-2-yl]-2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93158009

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 129423450) is N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide is CCOc1ccc(CN(Cc2nc(C(=O)N[C@@H](C)CC)co2)[C@H](C)C(C)C)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is YPFOFADEDULNQX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-7-17(5)24-23(27)21-15-29-22(25-21)14-26(18(6)16(3)4)13-19-9-11-20(12-10-19)28-8-2/h9-12,15-18H,7-8,13-14H2,1-6H3,(H,24,27)/t17-,18+/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide?
N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 401.55 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 129423450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).