(2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide

C29H42N4O2S2 — CID 23881617

IUPAC(2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
SMILESCc1ccc(CN(Cc2cccs2)C2CCN(C(=O)C3CC3)[C@@H](C(=O)NCC3CCCC(CN)C3)C2)s1
InChIInChI=1S/C29H42N4O2S2/c1-20-7-10-26(37-20)19-32(18-25-6-3-13-36-25)24-11-12-33(29(35)23-8-9-23)27(15-24)28(34)31-17-22-5-2-4-21(14-22)16-30/h3,6-7,10,13,21-24,27H,2,4-5,8-9,11-12,14-19,30H2,1H3,(H,31,34)/t21?,22?,24?,27-/m1/s1
InChIKeyWHUZMFLHTWQCKD-QYGVFRBXSA-N
MW542.82 g/mol
LogP4.77
Rot. Bonds10

About (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide

(2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide (PubChem CID 23881617) has the molecular formula C29H42N4O2S2 and a molecular weight of 542.82 g/mol. Its IUPAC name is (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
PubChem CID23881617
Molecular FormulaC29H42N4O2S2
Molecular Weight542.82 g/mol
Exact Mass542.27
IUPAC Name(2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
SMILESCc1ccc(CN(Cc2cccs2)C2CCN(C(=O)C3CC3)[C@@H](C(=O)NCC3CCCC(CN)C3)C2)s1
InChIInChI=1S/C29H42N4O2S2/c1-20-7-10-26(37-20)19-32(18-25-6-3-13-36-25)24-11-12-33(29(35)23-8-9-23)27(15-24)28(34)31-17-22-5-2-4-21(14-22)16-30/h3,6-7,10,13,21-24,27H,2,4-5,8-9,11-12,14-19,30H2,1H3,(H,31,34)/t21?,22?,24?,27-/m1/s1
InChIKeyWHUZMFLHTWQCKD-QYGVFRBXSA-N
XLogP4.77
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.82
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide (CID 23881617) is (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide is Cc1ccc(CN(Cc2cccs2)C2CCN(C(=O)C3CC3)[C@@H](C(=O)NCC3CCCC(CN)C3)C2)s1.
What is the InChIKey of (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?
The InChIKey is WHUZMFLHTWQCKD-QYGVFRBXSA-N. The full InChI is InChI=1S/C29H42N4O2S2/c1-20-7-10-26(37-20)19-32(18-25-6-3-13-36-25)24-11-12-33(29(35)23-8-9-23)27(15-24)28(34)31-17-22-5-2-4-21(14-22)16-30/h3,6-7,10,13,21-24,27H,2,4-5,8-9,11-12,14-19,30H2,1H3,(H,31,34)/t21?,22?,24?,27-/m1/s1.
What are the key properties of (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?
(2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide has a molecular weight of 542.82 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide is sourced from PubChem (CID 23881617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).