N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide

C35H42N2O3 — CID 87514567

IUPACN-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide
SMILESC#Cc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(C(=O)C(CCC)CCC)c2)c1
InChIInChI=1S/C35H42N2O3/c1-5-12-29(13-6-2)34(39)30-18-25(4)19-31(22-30)35(40)37-32(21-27-14-9-8-10-15-27)33(38)24-36-23-28-17-11-16-26(7-3)20-28/h3,8-11,14-20,22,29,32-33,36,38H,5-6,12-13,21,23-24H2,1-2,4H3,(H,37,40)/t32-,33+/m0/s1
InChIKeyPQWCXWUJOOEBPW-JHOUSYSJSA-N
MW538.73 g/mol
LogP5.87
Rot. Bonds15

About N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide

N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide (PubChem CID 87514567) has the molecular formula C35H42N2O3 and a molecular weight of 538.73 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide
PubChem CID87514567
Molecular FormulaC35H42N2O3
Molecular Weight538.73 g/mol
Exact Mass538.32
IUPAC NameN-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide
SMILESC#Cc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(C(=O)C(CCC)CCC)c2)c1
InChIInChI=1S/C35H42N2O3/c1-5-12-29(13-6-2)34(39)30-18-25(4)19-31(22-30)35(40)37-32(21-27-14-9-8-10-15-27)33(38)24-36-23-28-17-11-16-26(7-3)20-28/h3,8-11,14-20,22,29,32-33,36,38H,5-6,12-13,21,23-24H2,1-2,4H3,(H,37,40)/t32-,33+/m0/s1
InChIKeyPQWCXWUJOOEBPW-JHOUSYSJSA-N
XLogP5.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 87635610
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;3-(dipropylcarbamoyl)-5-ethynylbenzoic acid;methane
CID 158756822
3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 90812291
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide
CID 21094764
1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10118610
1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69420794
1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
3-(4,5-dimethylfuran-2-carbonyl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
CID 57487687
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride
CID 57487411
3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
CID 68608077
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide?
The IUPAC name of N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide (CID 87514567) is N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide?
The canonical SMILES for N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide is C#Cc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(C(=O)C(CCC)CCC)c2)c1.
What is the InChIKey of N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide?
The InChIKey is PQWCXWUJOOEBPW-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H42N2O3/c1-5-12-29(13-6-2)34(39)30-18-25(4)19-31(22-30)35(40)37-32(21-27-14-9-8-10-15-27)33(38)24-36-23-28-17-11-16-26(7-3)20-28/h3,8-11,14-20,22,29,32-33,36,38H,5-6,12-13,21,23-24H2,1-2,4H3,(H,37,40)/t32-,33+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide?
N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide has a molecular weight of 538.73 g/mol, XLogP of 5.87, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-(2-propylpentanoyl)benzamide is sourced from PubChem (CID 87514567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).