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

C33H43N3O4 — CID 159635725

IUPAC2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1c(C)ccc(C(N)=O)c1[C@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(OC)c1
InChIInChI=1S/C33H43N3O4/c1-5-17-36(18-6-2)33(39)30-23(3)15-16-27(32(34)38)31(30)28(20-24-11-8-7-9-12-24)29(37)22-35-21-25-13-10-14-26(19-25)40-4/h7-16,19,28-29,35,37H,5-6,17-18,20-22H2,1-4H3,(H2,34,38)/t28-,29+/m1/s1
InChIKeyMPSHJAJBFHGQRA-WDYNHAJCSA-N
MW545.72 g/mol
LogP4.84
Rot. Bonds15

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

2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 159635725) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID159635725
Molecular FormulaC33H43N3O4
Molecular Weight545.72 g/mol
Exact Mass545.33
IUPAC Name2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1c(C)ccc(C(N)=O)c1[C@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(OC)c1
InChIInChI=1S/C33H43N3O4/c1-5-17-36(18-6-2)33(39)30-23(3)15-16-27(32(34)38)31(30)28(20-24-11-8-7-9-12-24)29(37)22-35-21-25-13-10-14-26(19-25)40-4/h7-16,19,28-29,35,37H,5-6,17-18,20-22H2,1-4H3,(H2,34,38)/t28-,29+/m1/s1
InChIKeyMPSHJAJBFHGQRA-WDYNHAJCSA-N
XLogP4.84
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

3-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 68611332
2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68611630
2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68610237
2-[(2S,3R)-4-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68610413
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-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608069
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-propan-2-ylphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 58802808
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide
CID 70145408
3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
CID 68608502
1-N-[(2S,3R)-3-hydroxy-1-(2-methoxy-5-methylphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68833139
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 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 159635725) is 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1c(C)ccc(C(N)=O)c1[C@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(OC)c1.
What is the InChIKey of 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is MPSHJAJBFHGQRA-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-5-17-36(18-6-2)33(39)30-23(3)15-16-27(32(34)38)31(30)28(20-24-11-8-7-9-12-24)29(37)22-35-21-25-13-10-14-26(19-25)40-4/h7-16,19,28-29,35,37H,5-6,17-18,20-22H2,1-4H3,(H2,34,38)/t28-,29+/m1/s1.
What are the key properties of 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 545.72 g/mol, XLogP of 4.84, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 159635725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).