2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H41N3O4 — CID 68608913

IUPAC2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(N)=O)c1[C@H](Cc1ccccc1)[C@@H](O)CN[C@H](CO)c1ccccc1
InChIInChI=1S/C32H41N3O4/c1-3-18-35(19-4-2)32(39)26-17-11-16-25(31(33)38)30(26)27(20-23-12-7-5-8-13-23)29(37)21-34-28(22-36)24-14-9-6-10-15-24/h5-17,27-29,34,36-37H,3-4,18-22H2,1-2H3,(H2,33,38)/t27-,28-,29+/m1/s1
InChIKeyIAYAQZNUXYTADF-NLDZOOGBSA-N
MW531.70 g/mol
LogP4.06
Rot. Bonds15

About 2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68608913) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is 2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID68608913
Molecular FormulaC32H41N3O4
Molecular Weight531.70 g/mol
Exact Mass531.31
IUPAC Name2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(N)=O)c1[C@H](Cc1ccccc1)[C@@H](O)CN[C@H](CO)c1ccccc1
InChIInChI=1S/C32H41N3O4/c1-3-18-35(19-4-2)32(39)26-17-11-16-25(31(33)38)30(26)27(20-23-12-7-5-8-13-23)29(37)21-34-28(22-36)24-14-9-6-10-15-24/h5-17,27-29,34,36-37H,3-4,18-22H2,1-2H3,(H2,33,38)/t27-,28-,29+/m1/s1
InChIKeyIAYAQZNUXYTADF-NLDZOOGBSA-N
XLogP4.06
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68610237
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10280094
1-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 151715310
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
1-N-[(2S,3R)-4-[[chloro(phenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 139979471
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-amino-N,N-dipropylbenzamide
CID 16769117
2-(benzenesulfonamido)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 149253003
1-(1,2-diphenylethylamino)-3-methylbutan-2-ol
CID 115720401
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-hydroxyethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10226207
2-amino-N,N-dipropylbenzamide;hydrochloride
CID 119943594

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68608913) is 2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(N)=O)c1[C@H](Cc1ccccc1)[C@@H](O)CN[C@H](CO)c1ccccc1.
What is the InChIKey of 2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is IAYAQZNUXYTADF-NLDZOOGBSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-3-18-35(19-4-2)32(39)26-17-11-16-25(31(33)38)30(26)27(20-23-12-7-5-8-13-23)29(37)21-34-28(22-36)24-14-9-6-10-15-24/h5-17,27-29,34,36-37H,3-4,18-22H2,1-2H3,(H2,33,38)/t27-,28-,29+/m1/s1.
What are the key properties of 2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 531.70 g/mol, XLogP of 4.06, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68608913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).