1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C34H42N4O3 — CID 71520672

IUPAC1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccc(C#N)cc2)c1
InChIInChI=1S/C34H42N4O3/c1-5-19-38(20-6-2)33(41)28-14-10-13-27(22-28)32(40)37-30(21-25-11-8-7-9-12-25)31(39)24-36-34(3,4)29-17-15-26(23-35)16-18-29/h7-18,22,30-31,36,39H,5-6,19-21,24H2,1-4H3,(H,37,40)/t30-,31+/m0/s1
InChIKeyTUSNFINWLODSQV-IOWSJCHKSA-N
MW554.74 g/mol
LogP5.05
Rot. Bonds14

About 1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 71520672) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID71520672
Molecular FormulaC34H42N4O3
Molecular Weight554.74 g/mol
Exact Mass554.33
IUPAC Name1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccc(C#N)cc2)c1
InChIInChI=1S/C34H42N4O3/c1-5-19-38(20-6-2)33(41)28-14-10-13-27(22-28)32(40)37-30(21-25-11-8-7-9-12-25)31(39)24-36-34(3,4)29-17-15-26(23-35)16-18-29/h7-18,22,30-31,36,39H,5-6,19-21,24H2,1-4H3,(H,37,40)/t30-,31+/m0/s1
InChIKeyTUSNFINWLODSQV-IOWSJCHKSA-N
XLogP5.05
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 71520672) is 1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-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)CNC(C)(C)c2ccc(C#N)cc2)c1.
What is the InChIKey of 1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is TUSNFINWLODSQV-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-5-19-38(20-6-2)33(41)28-14-10-13-27(22-28)32(40)37-30(21-25-11-8-7-9-12-25)31(39)24-36-34(3,4)29-17-15-26(23-35)16-18-29/h7-18,22,30-31,36,39H,5-6,19-21,24H2,1-4H3,(H,37,40)/t30-,31+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 554.74 g/mol, XLogP of 5.05, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 71520672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).