N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide

C39H56N4O4 — CID 10146152

IUPACN-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
SMILESCOc1ccc(C[C@@H](NC(=O)C2CCc3ccccc3C2N(C)C)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)cc1
InChIInChI=1S/C39H56N4O4/c1-38(2,3)41-37(46)39(29-13-8-7-9-14-29)22-24-43(25-23-39)36(45)33(26-27-16-19-30(47-6)20-17-27)40-35(44)32-21-18-28-12-10-11-15-31(28)34(32)42(4)5/h10-12,15-17,19-20,29,32-34H,7-9,13-14,18,21-26H2,1-6H3,(H,40,44)(H,41,46)/t32?,33-,34?/m1/s1
InChIKeySRKJLADJWLITCN-QVGGVDQBSA-N
MW644.90 g/mol
LogP5.69
Rot. Bonds9

About N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide

N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide (PubChem CID 10146152) has the molecular formula C39H56N4O4 and a molecular weight of 644.90 g/mol. Its IUPAC name is N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
PubChem CID10146152
Molecular FormulaC39H56N4O4
Molecular Weight644.90 g/mol
Exact Mass644.43
IUPAC NameN-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
SMILESCOc1ccc(C[C@@H](NC(=O)C2CCc3ccccc3C2N(C)C)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)cc1
InChIInChI=1S/C39H56N4O4/c1-38(2,3)41-37(46)39(29-13-8-7-9-14-29)22-24-43(25-23-39)36(45)33(26-27-16-19-30(47-6)20-17-27)40-35(44)32-21-18-28-12-10-11-15-31(28)34(32)42(4)5/h10-12,15-17,19-20,29,32-34H,7-9,13-14,18,21-26H2,1-6H3,(H,40,44)(H,41,46)/t32?,33-,34?/m1/s1
InChIKeySRKJLADJWLITCN-QVGGVDQBSA-N
XLogP5.69
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.90
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 46194552
(1S,4R,6R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-6-carboxamide
CID 71452720
tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 21061068
N-tert-butyl-4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]piperidine-4-carboxamide
CID 59877493
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide
CID 10211053
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride
CID 90664642
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide
CID 10120800
(2S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-cyclopropylpiperazine-2-carboxamide;dihydrochloride
CID 45263244
N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide
CID 22949106
acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
CID 142087592
1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide
CID 10233235
(2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide
CID 10211121

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide (CID 10146152) is N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide is COc1ccc(C[C@@H](NC(=O)C2CCc3ccccc3C2N(C)C)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)cc1.
What is the InChIKey of N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide?
The InChIKey is SRKJLADJWLITCN-QVGGVDQBSA-N. The full InChI is InChI=1S/C39H56N4O4/c1-38(2,3)41-37(46)39(29-13-8-7-9-14-29)22-24-43(25-23-39)36(45)33(26-27-16-19-30(47-6)20-17-27)40-35(44)32-21-18-28-12-10-11-15-31(28)34(32)42(4)5/h10-12,15-17,19-20,29,32-34H,7-9,13-14,18,21-26H2,1-6H3,(H,40,44)(H,41,46)/t32?,33-,34?/m1/s1.
What are the key properties of N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide?
N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide has a molecular weight of 644.90 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 10146152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).