N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide

C31H33N3O4 — CID 129424157

IUPACN-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESC[C@H](c1ccccc1)N(Cc1cccc(Oc2ccccc2)c1)Cc1nc(C(=O)NC[C@H]2CCCO2)co1
InChIInChI=1S/C31H33N3O4/c1-23(25-11-4-2-5-12-25)34(20-24-10-8-15-27(18-24)38-26-13-6-3-7-14-26)21-30-33-29(22-37-30)31(35)32-19-28-16-9-17-36-28/h2-8,10-15,18,22-23,28H,9,16-17,19-21H2,1H3,(H,32,35)/t23-,28-/m1/s1
InChIKeyTVUSPWYSHXGPKH-QDPGVEIFSA-N
MW511.62 g/mol
LogP6.14
Rot. Bonds11

About N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide

N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 129424157) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
PubChem CID129424157
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC NameN-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESC[C@H](c1ccccc1)N(Cc1cccc(Oc2ccccc2)c1)Cc1nc(C(=O)NC[C@H]2CCCO2)co1
InChIInChI=1S/C31H33N3O4/c1-23(25-11-4-2-5-12-25)34(20-24-10-8-15-27(18-24)38-26-13-6-3-7-14-26)21-30-33-29(22-37-30)31(35)32-19-28-16-9-17-36-28/h2-8,10-15,18,22-23,28H,9,16-17,19-21H2,1H3,(H,32,35)/t23-,28-/m1/s1
InChIKeyTVUSPWYSHXGPKH-QDPGVEIFSA-N
XLogP6.14
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 129423495
2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46002523
2-[[(3-methoxyphenyl)methyl-propan-2-ylamino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42835092
2-[[(2-methylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46001176
N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156712
2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833696
ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46000101
2-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156748
N-ethyl-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157141
N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157136
N-cyclopropyl-2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833733
2-[[benzyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156932

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 129424157) is N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide is C[C@H](c1ccccc1)N(Cc1cccc(Oc2ccccc2)c1)Cc1nc(C(=O)NC[C@H]2CCCO2)co1.
What is the InChIKey of N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is TVUSPWYSHXGPKH-QDPGVEIFSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-23(25-11-4-2-5-12-25)34(20-24-10-8-15-27(18-24)38-26-13-6-3-7-14-26)21-30-33-29(22-37-30)31(35)32-19-28-16-9-17-36-28/h2-8,10-15,18,22-23,28H,9,16-17,19-21H2,1H3,(H,32,35)/t23-,28-/m1/s1.
What are the key properties of N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?
N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 129424157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).