(2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide

C25H32N4O4 — CID 143154273

IUPAC(2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide
SMILESCCN(Cc1ccccc1)C(=O)[C@H](O)[C@@H](O)C(=O)NCC(C)CCNc1ccccc1C#N
InChIInChI=1S/C25H32N4O4/c1-3-29(17-19-9-5-4-6-10-19)25(33)23(31)22(30)24(32)28-16-18(2)13-14-27-21-12-8-7-11-20(21)15-26/h4-12,18,22-23,27,30-31H,3,13-14,16-17H2,1-2H3,(H,28,32)/t18?,22-,23-/m1/s1
InChIKeyVLPHGVAXLNHBRC-YMDSNFKLSA-N
MW452.56 g/mol
LogP1.88
Rot. Bonds12

About (2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide

(2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide (PubChem CID 143154273) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is (2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide.

Molecular Properties

Compound Name(2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide
PubChem CID143154273
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name(2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide
SMILESCCN(Cc1ccccc1)C(=O)[C@H](O)[C@@H](O)C(=O)NCC(C)CCNc1ccccc1C#N
InChIInChI=1S/C25H32N4O4/c1-3-29(17-19-9-5-4-6-10-19)25(33)23(31)22(30)24(32)28-16-18(2)13-14-27-21-12-8-7-11-20(21)15-26/h4-12,18,22-23,27,30-31H,3,13-14,16-17H2,1-2H3,(H,28,32)/t18?,22-,23-/m1/s1
InChIKeyVLPHGVAXLNHBRC-YMDSNFKLSA-N
XLogP1.88
TPSA125.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2,3-dihydroxy-N'-(2-methylbutyl)-N-[(2-methylphenyl)methyl]butanediamide
CID 143155220
2-(3-hydroxybutylamino)benzonitrile
CID 64910857
3-(2-cyanoanilino)-N,N-diethylpropanamide
CID 54935351
2-[3-(diethylamino)butylamino]benzonitrile
CID 23324090
3-N-benzyl-1-N-(2-cyanophenyl)-3-N-ethylbenzene-1,3-dicarboxamide
CID 109054951
2-[[3-(diethylamino)-5-methylhexyl]amino]benzonitrile
CID 23324028
1-benzyl-3-(2-cyanophenyl)-1-propan-2-ylurea
CID 108990757
2-(3-aminobutylamino)benzonitrile
CID 63251194
2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide
CID 54875994
2-(3-phenylpropylamino)benzonitrile
CID 28580856
N-benzyl-2-bromo-N-ethylpropanamide
CID 82108939
3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851934

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide?
The IUPAC name of (2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide (CID 143154273) is (2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide.
What is the SMILES notation for (2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide?
The canonical SMILES for (2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide is CCN(Cc1ccccc1)C(=O)[C@H](O)[C@@H](O)C(=O)NCC(C)CCNc1ccccc1C#N.
What is the InChIKey of (2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide?
The InChIKey is VLPHGVAXLNHBRC-YMDSNFKLSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-3-29(17-19-9-5-4-6-10-19)25(33)23(31)22(30)24(32)28-16-18(2)13-14-27-21-12-8-7-11-20(21)15-26/h4-12,18,22-23,27,30-31H,3,13-14,16-17H2,1-2H3,(H,28,32)/t18?,22-,23-/m1/s1.
What are the key properties of (2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide?
(2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide has a molecular weight of 452.56 g/mol, XLogP of 1.88, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide is sourced from PubChem (CID 143154273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).