(2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride

C24H41Cl2N5O2 — CID 18665290

IUPAC(2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride
SMILESC[C@H](NC1CCCCC1)C(=O)N1[C@H](C(=O)NCCCc2cnc[nH]2)C[C@@H]2CCCC[C@@H]21.Cl.Cl
InChIInChI=1S/C24H39N5O2.2ClH/c1-17(28-19-9-3-2-4-10-19)24(31)29-21-12-6-5-8-18(21)14-22(29)23(30)26-13-7-11-20-15-25-16-27-20;;/h15-19,21-22,28H,2-14H2,1H3,(H,25,27)(H,26,30);2*1H/t17-,18-,21-,22-;;/m0../s1
InChIKeyBZADOBFIUGQBGI-ROAMXDEOSA-N
MW502.53 g/mol
LogP3.77
Rot. Bonds8

About (2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride

(2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride (PubChem CID 18665290) has the molecular formula C24H41Cl2N5O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride
PubChem CID18665290
Molecular FormulaC24H41Cl2N5O2
Molecular Weight502.53 g/mol
Exact Mass501.26
IUPAC Name(2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride
SMILESC[C@H](NC1CCCCC1)C(=O)N1[C@H](C(=O)NCCCc2cnc[nH]2)C[C@@H]2CCCC[C@@H]21.Cl.Cl
InChIInChI=1S/C24H39N5O2.2ClH/c1-17(28-19-9-3-2-4-10-19)24(31)29-21-12-6-5-8-18(21)14-22(29)23(30)26-13-7-11-20-15-25-16-27-20;;/h15-19,21-22,28H,2-14H2,1H3,(H,25,27)(H,26,30);2*1H/t17-,18-,21-,22-;;/m0../s1
InChIKeyBZADOBFIUGQBGI-ROAMXDEOSA-N
XLogP3.77
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

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1-cyclohexyl-N-[2-(1H-imidazol-5-yl)ethyl]ethanamine
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1-[3-(1H-imidazol-5-yl)propyl]-2-methylguanidine
CID 13499387
N-[2-(1H-imidazol-5-yl)ethyl]piperidine-2-carboxamide
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(3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide
CID 46887043
N-(3-aminopropyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119406820
3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide
CID 11777650
2-cyclohexyl-N-[2-(1H-imidazol-5-yl)ethyl]cyclohexan-1-amine
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CID 15296546
N-[2-(1H-imidazol-5-yl)ethyl]-5-methyloxolane-3-carboxamide
CID 114826330
N-[1-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 22422539
(2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride (CID 18665290) is (2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride is C[C@H](NC1CCCCC1)C(=O)N1[C@H](C(=O)NCCCc2cnc[nH]2)C[C@@H]2CCCC[C@@H]21.Cl.Cl.
What is the InChIKey of (2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride?
The InChIKey is BZADOBFIUGQBGI-ROAMXDEOSA-N. The full InChI is InChI=1S/C24H39N5O2.2ClH/c1-17(28-19-9-3-2-4-10-19)24(31)29-21-12-6-5-8-18(21)14-22(29)23(30)26-13-7-11-20-15-25-16-27-20;;/h15-19,21-22,28H,2-14H2,1H3,(H,25,27)(H,26,30);2*1H/t17-,18-,21-,22-;;/m0../s1.
What are the key properties of (2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride?
(2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride has a molecular weight of 502.53 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 18665290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).