N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide

C27H39N5O4 — CID 67677596

IUPACN-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide
SMILESCN(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(O)CNCC(C)(C)C)c1ccccc1
InChIInChI=1S/C27H39N5O4/c1-27(2,3)18-29-17-23(33)21(15-19-11-7-5-8-12-19)30-25(35)22(16-24(28)34)31-26(36)32(4)20-13-9-6-10-14-20/h5-14,21-23,29,33H,15-18H2,1-4H3,(H2,28,34)(H,30,35)(H,31,36)
InChIKeyISZVUCQFCITXRA-UHFFFAOYSA-N
MW497.64 g/mol
LogP1.80
Rot. Bonds12

About N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide

N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide (PubChem CID 67677596) has the molecular formula C27H39N5O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide.

Molecular Properties

Compound NameN-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide
PubChem CID67677596
Molecular FormulaC27H39N5O4
Molecular Weight497.64 g/mol
Exact Mass497.30
IUPAC NameN-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide
SMILESCN(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(O)CNCC(C)(C)C)c1ccccc1
InChIInChI=1S/C27H39N5O4/c1-27(2,3)18-29-17-23(33)21(15-19-11-7-5-8-12-19)30-25(35)22(16-24(28)34)31-26(36)32(4)20-13-9-6-10-14-20/h5-14,21-23,29,33H,15-18H2,1-4H3,(H2,28,34)(H,30,35)(H,31,36)
InChIKeyISZVUCQFCITXRA-UHFFFAOYSA-N
XLogP1.80
TPSA136.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea
CID 67677545
3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea
CID 54492238
N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 67678027
benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 3011025
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
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
CID 21465509
N-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide
CID 68663172
N-[4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 143203130
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
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57365846
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide?
The IUPAC name of N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide (CID 67677596) is N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide.
What is the SMILES notation for N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide?
The canonical SMILES for N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide is CN(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(O)CNCC(C)(C)C)c1ccccc1.
What is the InChIKey of N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide?
The InChIKey is ISZVUCQFCITXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O4/c1-27(2,3)18-29-17-23(33)21(15-19-11-7-5-8-12-19)30-25(35)22(16-24(28)34)31-26(36)32(4)20-13-9-6-10-14-20/h5-14,21-23,29,33H,15-18H2,1-4H3,(H2,28,34)(H,30,35)(H,31,36).
What are the key properties of N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide?
N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide has a molecular weight of 497.64 g/mol, XLogP of 1.80, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide is sourced from PubChem (CID 67677596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).