(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide

C31H42N4O3S — CID 23736348

IUPAC(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
SMILESNCC1CCC(CNC(=O)[C@H]2CC(N(CCc3ccccc3)C(=O)C3CC3)CCN2C(=O)c2cccs2)CC1
InChIInChI=1S/C31H42N4O3S/c32-20-23-8-10-24(11-9-23)21-33-29(36)27-19-26(15-17-35(27)31(38)28-7-4-18-39-28)34(30(37)25-12-13-25)16-14-22-5-2-1-3-6-22/h1-7,18,23-27H,8-17,19-21,32H2,(H,33,36)/t23?,24?,26?,27-/m1/s1
InChIKeyTXCYXDMYHVGMCG-GYNWTQCFSA-N
MW550.77 g/mol
LogP4.08
Rot. Bonds10

About (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide

(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide (PubChem CID 23736348) has the molecular formula C31H42N4O3S and a molecular weight of 550.77 g/mol. Its IUPAC name is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
PubChem CID23736348
Molecular FormulaC31H42N4O3S
Molecular Weight550.77 g/mol
Exact Mass550.30
IUPAC Name(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
SMILESNCC1CCC(CNC(=O)[C@H]2CC(N(CCc3ccccc3)C(=O)C3CC3)CCN2C(=O)c2cccs2)CC1
InChIInChI=1S/C31H42N4O3S/c32-20-23-8-10-24(11-9-23)21-33-29(36)27-19-26(15-17-35(27)31(38)28-7-4-18-39-28)34(30(37)25-12-13-25)16-14-22-5-2-1-3-6-22/h1-7,18,23-27H,8-17,19-21,32H2,(H,33,36)/t23?,24?,26?,27-/m1/s1
InChIKeyTXCYXDMYHVGMCG-GYNWTQCFSA-N
XLogP4.08
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.77
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23849089
N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide
CID 23909179
N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23967393
N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23990374
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide
CID 23940908
(2R)-1-acetyl-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methylpropyl)amino]piperidine-2-carboxamide
CID 23906764
(2R)-N-(cyclohexylmethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41144732
(2R)-N-(4-aminocyclohexyl)-4-[benzyl(2-methoxyethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23793454
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
CID 23735050
N-(2-aminoethyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 119382527
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4073171
(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23885279

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide (CID 23736348) is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide is NCC1CCC(CNC(=O)[C@H]2CC(N(CCc3ccccc3)C(=O)C3CC3)CCN2C(=O)c2cccs2)CC1.
What is the InChIKey of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?
The InChIKey is TXCYXDMYHVGMCG-GYNWTQCFSA-N. The full InChI is InChI=1S/C31H42N4O3S/c32-20-23-8-10-24(11-9-23)21-33-29(36)27-19-26(15-17-35(27)31(38)28-7-4-18-39-28)34(30(37)25-12-13-25)16-14-22-5-2-1-3-6-22/h1-7,18,23-27H,8-17,19-21,32H2,(H,33,36)/t23?,24?,26?,27-/m1/s1.
What are the key properties of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide has a molecular weight of 550.77 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 23736348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).