methyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate

C27H41N3O4 — CID 68766929

IUPACmethyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(NC(C)(C)C)CCC1N1CC[C@H](NC(=O)c2cccc(C(C)(C)C)c2)C1=O
InChIInChI=1S/C27H41N3O4/c1-26(2,3)18-10-8-9-17(15-18)23(31)28-21-13-14-30(24(21)32)22-12-11-19(29-27(4,5)6)16-20(22)25(33)34-7/h8-10,15,19-22,29H,11-14,16H2,1-7H3,(H,28,31)/t19?,20?,21-,22?/m0/s1
InChIKeyRQLATVDREZFAII-GMONCZTGSA-N
MW471.64 g/mol
LogP3.41
Rot. Bonds5

About methyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate

methyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 68766929) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is methyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
PubChem CID68766929
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Namemethyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(NC(C)(C)C)CCC1N1CC[C@H](NC(=O)c2cccc(C(C)(C)C)c2)C1=O
InChIInChI=1S/C27H41N3O4/c1-26(2,3)18-10-8-9-17(15-18)23(31)28-21-13-14-30(24(21)32)22-12-11-19(29-27(4,5)6)16-20(22)25(33)34-7/h8-10,15,19-22,29H,11-14,16H2,1-7H3,(H,28,31)/t19?,20?,21-,22?/m0/s1
InChIKeyRQLATVDREZFAII-GMONCZTGSA-N
XLogP3.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68769991
methyl 5-(tert-butylamino)-2-[(3S)-3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68770747
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68767202
methyl 5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(trifluoromethyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68767767
methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68767859
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[(4-pyridin-2-yl-1,3-thiazole-2-carbonyl)amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68767196
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68767588
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68767221
methyl (1R,2S,5R)-2-[(3S)-3-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazole-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]-5-(tert-butylamino)cyclohexane-1-carboxylate
CID 68765967
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68769009
3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide
CID 68765937
methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 10438232

Frequently Asked Questions

What is the IUPAC name of methyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate (CID 68766929) is methyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CC(NC(C)(C)C)CCC1N1CC[C@H](NC(=O)c2cccc(C(C)(C)C)c2)C1=O.
What is the InChIKey of methyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is RQLATVDREZFAII-GMONCZTGSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-26(2,3)18-10-8-9-17(15-18)23(31)28-21-13-14-30(24(21)32)22-12-11-19(29-27(4,5)6)16-20(22)25(33)34-7/h8-10,15,19-22,29H,11-14,16H2,1-7H3,(H,28,31)/t19?,20?,21-,22?/m0/s1.
What are the key properties of methyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
methyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 471.64 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(tert-butylamino)-2-[(3S)-3-[(3-tert-butylbenzoyl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 68766929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).