N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide

C25H41N3O5S — CID 20673470

IUPACN-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide
SMILESCC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C1CCS(=O)(=O)C1)C(=O)NC(C)(C)C
InChIInChI=1S/C25H41N3O5S/c1-18(2)11-13-28(24(31)27-25(3,4)5)16-22(29)21(15-19-9-7-6-8-10-19)26-23(30)20-12-14-34(32,33)17-20/h6-10,18,20-22,29H,11-17H2,1-5H3,(H,26,30)(H,27,31)
InChIKeyRQIDVQNMLKUQSM-UHFFFAOYSA-N
MW495.69 g/mol
LogP2.37
Rot. Bonds10

About N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide

N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 20673470) has the molecular formula C25H41N3O5S and a molecular weight of 495.69 g/mol. Its IUPAC name is N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide
PubChem CID20673470
Molecular FormulaC25H41N3O5S
Molecular Weight495.69 g/mol
Exact Mass495.28
IUPAC NameN-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide
SMILESCC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C1CCS(=O)(=O)C1)C(=O)NC(C)(C)C
InChIInChI=1S/C25H41N3O5S/c1-18(2)11-13-28(24(31)27-25(3,4)5)16-22(29)21(15-19-9-7-6-8-10-19)26-23(30)20-12-14-34(32,33)17-20/h6-10,18,20-22,29H,11-17H2,1-5H3,(H,26,30)(H,27,31)
InChIKeyRQIDVQNMLKUQSM-UHFFFAOYSA-N
XLogP2.37
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide
CID 67743095
N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide
CID 18694321
(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
2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid
CID 23560256
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016
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
ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate
CID 94645730
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate
CID 47071341
2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 57078688
1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride
CID 161337763
2-formamido-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]cyclobutane-1-carboxamide
CID 89365156

Frequently Asked Questions

What is the IUPAC name of N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide (CID 20673470) is N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide is CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C1CCS(=O)(=O)C1)C(=O)NC(C)(C)C.
What is the InChIKey of N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is RQIDVQNMLKUQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O5S/c1-18(2)11-13-28(24(31)27-25(3,4)5)16-22(29)21(15-19-9-7-6-8-10-19)26-23(30)20-12-14-34(32,33)17-20/h6-10,18,20-22,29H,11-17H2,1-5H3,(H,26,30)(H,27,31).
What are the key properties of N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide?
N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 495.69 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 20673470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).