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

C34H42N4O3 — CID 71520673

IUPAC1-N-[(2S,3R)-4-[2-(3-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)c2cccc(C#N)c2)c1
InChIInChI=1S/C34H42N4O3/c1-5-18-38(19-6-2)33(41)28-16-11-15-27(22-28)32(40)37-30(21-25-12-8-7-9-13-25)31(39)24-36-34(3,4)29-17-10-14-26(20-29)23-35/h7-17,20,22,30-31,36,39H,5-6,18-19,21,24H2,1-4H3,(H,37,40)/t30-,31+/m0/s1
InChIKeyARTNIFMJMWARBW-IOWSJCHKSA-N
MW554.74 g/mol
LogP5.05
Rot. Bonds14

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

1-N-[(2S,3R)-4-[2-(3-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 71520673) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[2-(3-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-(3-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID71520673
Molecular FormulaC34H42N4O3
Molecular Weight554.74 g/mol
Exact Mass554.33
IUPAC Name1-N-[(2S,3R)-4-[2-(3-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)c2cccc(C#N)c2)c1
InChIInChI=1S/C34H42N4O3/c1-5-18-38(19-6-2)33(41)28-16-11-15-27(22-28)32(40)37-30(21-25-12-8-7-9-13-25)31(39)24-36-34(3,4)29-17-10-14-26(20-29)23-35/h7-17,20,22,30-31,36,39H,5-6,18-19,21,24H2,1-4H3,(H,37,40)/t30-,31+/m0/s1
InChIKeyARTNIFMJMWARBW-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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-[2-(3-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-(3-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 71520673) is 1-N-[(2S,3R)-4-[2-(3-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-(3-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-(3-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)c2cccc(C#N)c2)c1.
What is the InChIKey of 1-N-[(2S,3R)-4-[2-(3-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is ARTNIFMJMWARBW-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-5-18-38(19-6-2)33(41)28-16-11-15-27(22-28)32(40)37-30(21-25-12-8-7-9-13-25)31(39)24-36-34(3,4)29-17-10-14-26(20-29)23-35/h7-17,20,22,30-31,36,39H,5-6,18-19,21,24H2,1-4H3,(H,37,40)/t30-,31+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-4-[2-(3-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-4-[2-(3-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-(3-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 71520673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).