(2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide

C31H51N5O3S — CID 146257331

IUPAC(2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
SMILESCN(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C(=O)CC2CCCC2)C[C@H]1C(=O)NCc1cccs1
InChIInChI=1S/C31H51N5O3S/c1-34(2)17-9-8-16-27(33-25-13-4-3-5-14-25)31(39)36-19-18-35(29(37)21-24-11-6-7-12-24)23-28(36)30(38)32-22-26-15-10-20-40-26/h10,15,20,24-25,27-28,33H,3-9,11-14,16-19,21-23H2,1-2H3,(H,32,38)/t27-,28+/m1/s1
InChIKeyFALKQHSVQTXMCG-IZLXSDGUSA-N
MW573.85 g/mol
LogP4.01
Rot. Bonds13

About (2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide

(2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide (PubChem CID 146257331) has the molecular formula C31H51N5O3S and a molecular weight of 573.85 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
PubChem CID146257331
Molecular FormulaC31H51N5O3S
Molecular Weight573.85 g/mol
Exact Mass573.37
IUPAC Name(2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
SMILESCN(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C(=O)CC2CCCC2)C[C@H]1C(=O)NCc1cccs1
InChIInChI=1S/C31H51N5O3S/c1-34(2)17-9-8-16-27(33-25-13-4-3-5-14-25)31(39)36-19-18-35(29(37)21-24-11-6-7-12-24)23-28(36)30(38)32-22-26-15-10-20-40-26/h10,15,20,24-25,27-28,33H,3-9,11-14,16-19,21-23H2,1-2H3,(H,32,38)/t27-,28+/m1/s1
InChIKeyFALKQHSVQTXMCG-IZLXSDGUSA-N
XLogP4.01
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.85
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 11258581
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-6,6-dimethyl-2-{[1-oxo-1-({[(thiophen-2-ylmethyl)carbamoyl]methyl}carbamoyl)pentan-2-yl]carbamoyl}-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 16087142
Proline scaffold, 28
CID 42618125
Ac(1)-Phe-Ile-Gln-Asn-Met(1)-N(thien-2-ylmethyl)Gly-Leu-Gly-NH2
CID 118720290
Rac-4-propyl-8-(1-thiophen-2-yl-cyclohexyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 44414888
(2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-thiophen-2-ylacetamide
CID 44456382
Proline scaffold, 32
CID 42618129
N-Cyclohexyl-2-[cyclopropyl-(2-thiophen-2-yl-acetyl)-amino]-2-(3-methyl-thiophen-2-yl)-acetamide
CID 652619
2-methyl-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide
CID 1436831
N-(1-benzylpiperidin-4-yl)-2-(thiophen-2-yl)acetamide
CID 2712605
2-[Benzyl-(2-thiophen-2-yl-acetyl)-amino]-N-cyclopentyl-2-thiophen-3-yl-acetamide
CID 3202484
2-(4-Fluorophenyl)-N-[1-(4-methylpiperazin-1-YL)-1-(thiophen-2-YL)propan-2-YL]acetamide
CID 3236509

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide (CID 146257331) is (2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide is CN(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C(=O)CC2CCCC2)C[C@H]1C(=O)NCc1cccs1.
What is the InChIKey of (2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The InChIKey is FALKQHSVQTXMCG-IZLXSDGUSA-N. The full InChI is InChI=1S/C31H51N5O3S/c1-34(2)17-9-8-16-27(33-25-13-4-3-5-14-25)31(39)36-19-18-35(29(37)21-24-11-6-7-12-24)23-28(36)30(38)32-22-26-15-10-20-40-26/h10,15,20,24-25,27-28,33H,3-9,11-14,16-19,21-23H2,1-2H3,(H,32,38)/t27-,28+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
(2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide has a molecular weight of 573.85 g/mol, XLogP of 4.01, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(cyclohexylamino)-6-(dimethylamino)hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 146257331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).