N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide

C23H34N2O4S — CID 71829698

IUPACN-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C23H34N2O4S/c1-16(2)18-8-10-19(11-9-18)22(26)25-21(14-17-6-4-3-5-7-17)23(27)24-20-12-13-30(28,29)15-20/h3-7,16,18-21H,8-15H2,1-2H3,(H,24,27)(H,25,26)/t18?,19?,20?,21-/m1/s1
InChIKeyZINJHPGGNINNOG-YGHZMKOFSA-N
MW434.60 g/mol
LogP2.48
Rot. Bonds7

About N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide

N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 71829698) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
PubChem CID71829698
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC NameN-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C23H34N2O4S/c1-16(2)18-8-10-19(11-9-18)22(26)25-21(14-17-6-4-3-5-7-17)23(27)24-20-12-13-30(28,29)15-20/h3-7,16,18-21H,8-15H2,1-2H3,(H,24,27)(H,25,26)/t18?,19?,20?,21-/m1/s1
InChIKeyZINJHPGGNINNOG-YGHZMKOFSA-N
XLogP2.48
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
(2R)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-methyl-3-phenylpropanamide
CID 94934408
N-[(2S)-1-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 59422599
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016
[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 10139735
(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
CID 142848800
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 78149656
N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71829750
N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71691768
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate
CID 47071341

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide (CID 71829698) is N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide is CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is ZINJHPGGNINNOG-YGHZMKOFSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-16(2)18-8-10-19(11-9-18)22(26)25-21(14-17-6-4-3-5-7-17)23(27)24-20-12-13-30(28,29)15-20/h3-7,16,18-21H,8-15H2,1-2H3,(H,24,27)(H,25,26)/t18?,19?,20?,21-/m1/s1.
What are the key properties of N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide?
N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 434.60 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 71829698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).