tert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate

C36H51N5O4 — CID 58688935

IUPACtert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
SMILESCc1ccc(-c2ccc(C(=O)N(C)C3CCN(C(=O)N(C)C4CCN(C5CCC(NC(=O)OC(C)(C)C)CC5)C4)C3)cc2)cc1
InChIInChI=1S/C36H51N5O4/c1-25-7-9-26(10-8-25)27-11-13-28(14-12-27)33(42)38(5)31-20-22-41(24-31)35(44)39(6)32-19-21-40(23-32)30-17-15-29(16-18-30)37-34(43)45-36(2,3)4/h7-14,29-32H,15-24H2,1-6H3,(H,37,43)
InChIKeyBWDYZFHNFKOBRN-UHFFFAOYSA-N
MW617.84 g/mol
LogP5.77
Rot. Bonds6

About tert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate

tert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate (PubChem CID 58688935) has the molecular formula C36H51N5O4 and a molecular weight of 617.84 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
PubChem CID58688935
Molecular FormulaC36H51N5O4
Molecular Weight617.84 g/mol
Exact Mass617.39
IUPAC Nametert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
SMILESCc1ccc(-c2ccc(C(=O)N(C)C3CCN(C(=O)N(C)C4CCN(C5CCC(NC(=O)OC(C)(C)C)CC5)C4)C3)cc2)cc1
InChIInChI=1S/C36H51N5O4/c1-25-7-9-26(10-8-25)27-11-13-28(14-12-27)33(42)38(5)31-20-22-41(24-31)35(44)39(6)32-19-21-40(23-32)30-17-15-29(16-18-30)37-34(43)45-36(2,3)4/h7-14,29-32H,15-24H2,1-6H3,(H,37,43)
InChIKeyBWDYZFHNFKOBRN-UHFFFAOYSA-N
XLogP5.77
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.84
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 58689193
methane;(3S)-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]-N-[1-(1-oxaspiro[3.5]nonan-7-yl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide;(3S)-N-methyl-3-[methyl-[4-(4-methylphenyl)benzoyl]amino]-N-[1-(4-oxocyclohexyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide;sulfane
CID 158245058
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
N-methyl-N-[(3S)-3-methylpiperidin-4-yl]-3-[methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-1-carboxamide
CID 142940673
tert-butyl 3-[methyl(thiophene-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 71647088
tert-butyl N-[(3R,4R)-3-methyl-1-(4-methylbenzoyl)piperidin-4-yl]carbamate
CID 95775135
tert-butyl 4-[[2-(4-methylphenyl)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 51093785
4-amino-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-methylbenzamide
CID 12883727
tert-butyl N-[(3R)-1-cyclopropylpiperidin-3-yl]carbamate
CID 95912362
tert-butyl N-(1-cyclopentylpyrrolidin-3-yl)carbamate
CID 68513412
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate (CID 58688935) is tert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate is Cc1ccc(-c2ccc(C(=O)N(C)C3CCN(C(=O)N(C)C4CCN(C5CCC(NC(=O)OC(C)(C)C)CC5)C4)C3)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate?
The InChIKey is BWDYZFHNFKOBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O4/c1-25-7-9-26(10-8-25)27-11-13-28(14-12-27)33(42)38(5)31-20-22-41(24-31)35(44)39(6)32-19-21-40(23-32)30-17-15-29(16-18-30)37-34(43)45-36(2,3)4/h7-14,29-32H,15-24H2,1-6H3,(H,37,43).
What are the key properties of tert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate has a molecular weight of 617.84 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[methyl-[3-[methyl-[4-(4-methylphenyl)benzoyl]amino]pyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 58688935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).