1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H41N3O3 — CID 69413352

IUPAC1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCc2ccccc2)c1
InChIInChI=1S/C32H41N3O3/c1-3-20-35(21-4-2)32(38)28-17-11-16-27(23-28)31(37)34-29(22-26-14-9-6-10-15-26)30(36)24-33-19-18-25-12-7-5-8-13-25/h5-17,23,29-30,33,36H,3-4,18-22,24H2,1-2H3,(H,34,37)/t29-,30+/m0/s1
InChIKeyKGLCCUHZKQBCSF-XZWHSSHBSA-N
MW515.70 g/mol
LogP4.48
Rot. Bonds15

About 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69413352) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID69413352
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCc2ccccc2)c1
InChIInChI=1S/C32H41N3O3/c1-3-20-35(21-4-2)32(38)28-17-11-16-27(23-28)31(37)34-29(22-26-14-9-6-10-15-26)30(36)24-33-19-18-25-12-7-5-8-13-25/h5-17,23,29-30,33,36H,3-4,18-22,24H2,1-2H3,(H,34,37)/t29-,30+/m0/s1
InChIKeyKGLCCUHZKQBCSF-XZWHSSHBSA-N
XLogP4.48
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 69413352) is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCc2ccccc2)c1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is KGLCCUHZKQBCSF-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-3-20-35(21-4-2)32(38)28-17-11-16-27(23-28)31(37)34-29(22-26-14-9-6-10-15-26)30(36)24-33-19-18-25-12-7-5-8-13-25/h5-17,23,29-30,33,36H,3-4,18-22,24H2,1-2H3,(H,34,37)/t29-,30+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 515.70 g/mol, XLogP of 4.48, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69413352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).