N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide

C32H41N3O4 — CID 21094764

IUPACN-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide
SMILESCCCN(C(=O)CC)c1cc(C)cc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C32H41N3O4/c1-5-15-35(31(37)6-2)27-17-23(3)16-26(20-27)32(38)34-29(19-24-11-8-7-9-12-24)30(36)22-33-21-25-13-10-14-28(18-25)39-4/h7-14,16-18,20,29-30,33,36H,5-6,15,19,21-22H2,1-4H3,(H,34,38)
InChIKeyBKTNJCCWVQDIRM-UHFFFAOYSA-N
MW531.70 g/mol
LogP4.65
Rot. Bonds14

About N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide

N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide (PubChem CID 21094764) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide
PubChem CID21094764
Molecular FormulaC32H41N3O4
Molecular Weight531.70 g/mol
Exact Mass531.31
IUPAC NameN-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide
SMILESCCCN(C(=O)CC)c1cc(C)cc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C32H41N3O4/c1-5-15-35(31(37)6-2)27-17-23(3)16-26(20-27)32(38)34-29(19-24-11-8-7-9-12-24)30(36)22-33-21-25-13-10-14-28(18-25)39-4/h7-14,16-18,20,29-30,33,36H,5-6,15,19,21-22H2,1-4H3,(H,34,38)
InChIKeyBKTNJCCWVQDIRM-UHFFFAOYSA-N
XLogP4.65
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
CID 68608077
1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-(3-methoxyphenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419371
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-propan-2-ylphenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68832863
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
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
3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 68611332
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
CID 44530434
3-(furan-2-yl)-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
CID 21087028
1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69412323
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,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
5-(dimethylsulfamoyl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609425

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide?
The IUPAC name of N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide (CID 21094764) is N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide.
What is the SMILES notation for N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide?
The canonical SMILES for N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide is CCCN(C(=O)CC)c1cc(C)cc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(OC)c2)c1.
What is the InChIKey of N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide?
The InChIKey is BKTNJCCWVQDIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-5-15-35(31(37)6-2)27-17-23(3)16-26(20-27)32(38)34-29(19-24-11-8-7-9-12-24)30(36)22-33-21-25-13-10-14-28(18-25)39-4/h7-14,16-18,20,29-30,33,36H,5-6,15,19,21-22H2,1-4H3,(H,34,38).
What are the key properties of N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide?
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide has a molecular weight of 531.70 g/mol, XLogP of 4.65, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide is sourced from PubChem (CID 21094764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).