N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide

C34H38N2O4 — CID 139979453

IUPACN-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(C)cc2-c2cccc(OC)c2)c1
InChIInChI=1S/C34H38N2O4/c1-24-15-16-28(31(17-24)27-12-8-14-30(20-27)40-3)21-34(38)36-32(19-25-9-5-4-6-10-25)33(37)23-35-22-26-11-7-13-29(18-26)39-2/h4-18,20,32-33,35,37H,19,21-23H2,1-3H3,(H,36,38)/t32-,33+/m0/s1
InChIKeyALVDNEUKKGKNDS-JHOUSYSJSA-N
MW538.69 g/mol
LogP5.10
Rot. Bonds13

About N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide (PubChem CID 139979453) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide
PubChem CID139979453
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(C)cc2-c2cccc(OC)c2)c1
InChIInChI=1S/C34H38N2O4/c1-24-15-16-28(31(17-24)27-12-8-14-30(20-27)40-3)21-34(38)36-32(19-25-9-5-4-6-10-25)33(37)23-35-22-26-11-7-13-29(18-26)39-2/h4-18,20,32-33,35,37H,19,21-23H2,1-3H3,(H,36,38)/t32-,33+/m0/s1
InChIKeyALVDNEUKKGKNDS-JHOUSYSJSA-N
XLogP5.10
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide;hydrochloride
CID 161311418
3-(furan-2-yl)-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
CID 21087028
2-[[amino(phenyl)methylidene]amino]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 68609883
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide
CID 21087085
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide
CID 68608672
[(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70143955
3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
CID 68608502
[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 69441907
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylmethoxybenzamide
CID 21085111
2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid
CID 68607462

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide (CID 139979453) is N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(C)cc2-c2cccc(OC)c2)c1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide?
The InChIKey is ALVDNEUKKGKNDS-JHOUSYSJSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-24-15-16-28(31(17-24)27-12-8-14-30(20-27)40-3)21-34(38)36-32(19-25-9-5-4-6-10-25)33(37)23-35-22-26-11-7-13-29(18-26)39-2/h4-18,20,32-33,35,37H,19,21-23H2,1-3H3,(H,36,38)/t32-,33+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide?
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide has a molecular weight of 538.69 g/mol, XLogP of 5.10, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide is sourced from PubChem (CID 139979453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).