N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide

C29H32N4O4 — CID 68608192

IUPACN-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide
SMILESCOc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(N3N=C(C)CC3=O)cc2)c1
InChIInChI=1S/C29H32N4O4/c1-20-15-28(35)33(32-20)24-13-11-23(12-14-24)29(36)31-26(17-21-7-4-3-5-8-21)27(34)19-30-18-22-9-6-10-25(16-22)37-2/h3-14,16,26-27,30,34H,15,17-19H2,1-2H3,(H,31,36)/t26-,27-/m0/s1
InChIKeyWCQGQMQHHCHFAV-SVBPBHIXSA-N
MW500.60 g/mol
LogP3.30
Rot. Bonds11

About N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide

N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide (PubChem CID 68608192) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide
PubChem CID68608192
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC NameN-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide
SMILESCOc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(N3N=C(C)CC3=O)cc2)c1
InChIInChI=1S/C29H32N4O4/c1-20-15-28(35)33(32-20)24-13-11-23(12-14-24)29(36)31-26(17-21-7-4-3-5-8-21)27(34)19-30-18-22-9-6-10-25(16-22)37-2/h3-14,16,26-27,30,34H,15,17-19H2,1-2H3,(H,31,36)/t26-,27-/m0/s1
InChIKeyWCQGQMQHHCHFAV-SVBPBHIXSA-N
XLogP3.30
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylmethoxybenzamide
CID 21085111
ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate
CID 71073723
3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
CID 68608502
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
CID 68608754
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-(2-oxopyrrolidin-1-yl)-5-(2-phenylethyl)benzamide
CID 10031361
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10348155
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide
CID 69358561
3-(furan-2-yl)-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
CID 21087028
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569736
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
CID 44530434
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide
CID 21094764

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide?
The IUPAC name of N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide (CID 68608192) is N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide.
What is the SMILES notation for N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide?
The canonical SMILES for N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide is COc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(N3N=C(C)CC3=O)cc2)c1.
What is the InChIKey of N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide?
The InChIKey is WCQGQMQHHCHFAV-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-20-15-28(35)33(32-20)24-13-11-23(12-14-24)29(36)31-26(17-21-7-4-3-5-8-21)27(34)19-30-18-22-9-6-10-25(16-22)37-2/h3-14,16,26-27,30,34H,15,17-19H2,1-2H3,(H,31,36)/t26-,27-/m0/s1.
What are the key properties of N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide?
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide has a molecular weight of 500.60 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide is sourced from PubChem (CID 68608192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).