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

C28H34N2O4 — CID 44530434

IUPACN-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C28H34N2O4/c1-3-15-34-25-14-8-12-23(18-25)28(32)30-26(17-21-9-5-4-6-10-21)27(31)20-29-19-22-11-7-13-24(16-22)33-2/h4-14,16,18,26-27,29,31H,3,15,17,19-20H2,1-2H3,(H,30,32)/t26-,27+/m0/s1
InChIKeyHTPHKURJXXXLJA-RRPNLBNLSA-N
MW462.59 g/mol
LogP3.98
Rot. Bonds13

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

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide (PubChem CID 44530434) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
PubChem CID44530434
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C28H34N2O4/c1-3-15-34-25-14-8-12-23(18-25)28(32)30-26(17-21-9-5-4-6-10-21)27(31)20-29-19-22-11-7-13-24(16-22)33-2/h4-14,16,18,26-27,29,31H,3,15,17,19-20H2,1-2H3,(H,30,32)/t26-,27+/m0/s1
InChIKeyHTPHKURJXXXLJA-RRPNLBNLSA-N
XLogP3.98
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylmethoxybenzamide
CID 21085111
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,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
CID 21085714
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
CID 68608754
3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
CID 68608502
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide
CID 21094764
3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide
CID 21085123
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide
CID 59569758
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608069
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenylmethoxybenzamide
CID 68609672
3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 68611332

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide (CID 44530434) is N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide is CCCOc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide?
The InChIKey is HTPHKURJXXXLJA-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-3-15-34-25-14-8-12-23(18-25)28(32)30-26(17-21-9-5-4-6-10-21)27(31)20-29-19-22-11-7-13-24(16-22)33-2/h4-14,16,18,26-27,29,31H,3,15,17,19-20H2,1-2H3,(H,30,32)/t26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide?
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide has a molecular weight of 462.59 g/mol, XLogP of 3.98, 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]-3-propoxybenzamide is sourced from PubChem (CID 44530434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).