(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide

C27H42N4O3S — CID 23938929

IUPAC(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide
SMILESCc1ccc(CN(CC2CCCO2)C2CCN(C(=O)C3CC3)[C@@H](C(=O)NC3CCC(N)CC3)C2)s1
InChIInChI=1S/C27H42N4O3S/c1-18-4-11-24(35-18)17-30(16-23-3-2-14-34-23)22-12-13-31(27(33)19-5-6-19)25(15-22)26(32)29-21-9-7-20(28)8-10-21/h4,11,19-23,25H,2-3,5-10,12-17,28H2,1H3,(H,29,32)/t20?,21?,22?,23?,25-/m1/s1
InChIKeyDMQASXRNHBNBRS-WNHYIRCFSA-N
MW502.73 g/mol
LogP3.19
Rot. Bonds8

About (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide

(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide (PubChem CID 23938929) has the molecular formula C27H42N4O3S and a molecular weight of 502.73 g/mol. Its IUPAC name is (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide
PubChem CID23938929
Molecular FormulaC27H42N4O3S
Molecular Weight502.73 g/mol
Exact Mass502.30
IUPAC Name(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide
SMILESCc1ccc(CN(CC2CCCO2)C2CCN(C(=O)C3CC3)[C@@H](C(=O)NC3CCC(N)CC3)C2)s1
InChIInChI=1S/C27H42N4O3S/c1-18-4-11-24(35-18)17-30(16-23-3-2-14-34-23)22-12-13-31(27(33)19-5-6-19)25(15-22)26(32)29-21-9-7-20(28)8-10-21/h4,11,19-23,25H,2-3,5-10,12-17,28H2,1H3,(H,29,32)/t20?,21?,22?,23?,25-/m1/s1
InChIKeyDMQASXRNHBNBRS-WNHYIRCFSA-N
XLogP3.19
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.73
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide (CID 23938929) is (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide is Cc1ccc(CN(CC2CCCO2)C2CCN(C(=O)C3CC3)[C@@H](C(=O)NC3CCC(N)CC3)C2)s1.
What is the InChIKey of (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide?
The InChIKey is DMQASXRNHBNBRS-WNHYIRCFSA-N. The full InChI is InChI=1S/C27H42N4O3S/c1-18-4-11-24(35-18)17-30(16-23-3-2-14-34-23)22-12-13-31(27(33)19-5-6-19)25(15-22)26(32)29-21-9-7-20(28)8-10-21/h4,11,19-23,25H,2-3,5-10,12-17,28H2,1H3,(H,29,32)/t20?,21?,22?,23?,25-/m1/s1.
What are the key properties of (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide?
(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide has a molecular weight of 502.73 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide is sourced from PubChem (CID 23938929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).