2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide

C31H46N6O5 — CID 21465509

IUPAC2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
SMILESCCCCN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)NCc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C31H46N6O5/c1-5-6-17-37(30(42)36-31(2,3)4)21-26(38)24(18-22-13-9-7-10-14-22)34-28(40)25(19-27(32)39)35-29(41)33-20-23-15-11-8-12-16-23/h7-16,24-26,38H,5-6,17-21H2,1-4H3,(H2,32,39)(H,34,40)(H,36,42)(H2,33,35,41)
InChIKeyCANATULKPYMEEQ-UHFFFAOYSA-N
MW582.75 g/mol
LogP2.43
Rot. Bonds15

About 2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide

2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide (PubChem CID 21465509) has the molecular formula C31H46N6O5 and a molecular weight of 582.75 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
PubChem CID21465509
Molecular FormulaC31H46N6O5
Molecular Weight582.75 g/mol
Exact Mass582.35
IUPAC Name2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
SMILESCCCCN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)NCc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C31H46N6O5/c1-5-6-17-37(30(42)36-31(2,3)4)21-26(38)24(18-22-13-9-7-10-14-22)34-28(40)25(19-27(32)39)35-29(41)33-20-23-15-11-8-12-16-23/h7-16,24-26,38H,5-6,17-21H2,1-4H3,(H2,32,39)(H,34,40)(H,36,42)(H2,33,35,41)
InChIKeyCANATULKPYMEEQ-UHFFFAOYSA-N
XLogP2.43
TPSA165.89 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 52.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 10121909
3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide
CID 67743095
(2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 22885860
(2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide
CID 67637907
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 70051330
benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 22885857
benzyl N-[4-amino-1-[[4-[[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 20978809
N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide
CID 67677596
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 503106
N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 19592270
N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 67678027

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?
The IUPAC name of 2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide (CID 21465509) is 2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide is CCCCN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)NCc1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of 2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?
The InChIKey is CANATULKPYMEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O5/c1-5-6-17-37(30(42)36-31(2,3)4)21-26(38)24(18-22-13-9-7-10-14-22)34-28(40)25(19-27(32)39)35-29(41)33-20-23-15-11-8-12-16-23/h7-16,24-26,38H,5-6,17-21H2,1-4H3,(H2,32,39)(H,34,40)(H,36,42)(H2,33,35,41).
What are the key properties of 2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?
2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide has a molecular weight of 582.75 g/mol, XLogP of 2.43, 15 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 21465509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).