(2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine

C38H65N — CID 130424425

IUPAC(2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine
SMILESCC1CCC(C2CC(C3CCC(C[C@@H](N)CC4CCC(C5CCC(C6CCC(C7CCC7)C6)C5)C4)C3)C2)CC1
InChIInChI=1S/C38H65N/c1-25-5-9-29(10-6-25)36-23-37(24-36)31-12-8-27(18-31)20-38(39)19-26-7-11-30(17-26)33-15-16-35(22-33)34-14-13-32(21-34)28-3-2-4-28/h25-38H,2-24,39H2,1H3/t25?,26?,27?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38-/m0/s1
InChIKeyWJCLZSUTJZUQNB-NZASJWQYSA-N
MW535.95 g/mol
LogP10.41
Rot. Bonds9

About (2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine

(2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine (PubChem CID 130424425) has the molecular formula C38H65N and a molecular weight of 535.95 g/mol. Its IUPAC name is (2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine
PubChem CID130424425
Molecular FormulaC38H65N
Molecular Weight535.95 g/mol
Exact Mass535.51
IUPAC Name(2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine
SMILESCC1CCC(C2CC(C3CCC(C[C@@H](N)CC4CCC(C5CCC(C6CCC(C7CCC7)C6)C5)C4)C3)C2)CC1
InChIInChI=1S/C38H65N/c1-25-5-9-29(10-6-25)36-23-37(24-36)31-12-8-27(18-31)20-38(39)19-26-7-11-30(17-26)33-15-16-35(22-33)34-14-13-32(21-34)28-3-2-4-28/h25-38H,2-24,39H2,1H3/t25?,26?,27?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38-/m0/s1
InChIKeyWJCLZSUTJZUQNB-NZASJWQYSA-N
XLogP10.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.95
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine with MolForge

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Related Compounds

1-(3-cyclooctylcyclopentyl)-5-methylcyclooctane
CID 162472459
6-methyl-1,3-bis(4-methylcyclooctyl)cyclooctane;methylcyclooctane
CID 162228402
(3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine
CID 71228058
2-[(E)-3-fluoroprop-2-enyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22983403
3-cyclopropyl-1-methyl-5-(5-methylcyclooctyl)cyclooctane;1,5-dimethylcyclooctane;ethane;methylcyclooctane
CID 159988764
3-(7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropanoic acid
CID 140513988
2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 58782386
1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane
CID 168896176
4,7-dimethylbicyclo[9.1.1]tridecan-12-amine
CID 175638861
1-cyclohexyl-4-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]cyclohexane
CID 159873536
4-cyclobutylbicyclo[6.1.0]nonane
CID 123166023
2,3,3a,4,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[f]azulene
CID 123828031

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine?
The IUPAC name of (2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine (CID 130424425) is (2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine.
What is the SMILES notation for (2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine?
The canonical SMILES for (2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine is CC1CCC(C2CC(C3CCC(C[C@@H](N)CC4CCC(C5CCC(C6CCC(C7CCC7)C6)C5)C4)C3)C2)CC1.
What is the InChIKey of (2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine?
The InChIKey is WJCLZSUTJZUQNB-NZASJWQYSA-N. The full InChI is InChI=1S/C38H65N/c1-25-5-9-29(10-6-25)36-23-37(24-36)31-12-8-27(18-31)20-38(39)19-26-7-11-30(17-26)33-15-16-35(22-33)34-14-13-32(21-34)28-3-2-4-28/h25-38H,2-24,39H2,1H3/t25?,26?,27?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38-/m0/s1.
What are the key properties of (2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine?
(2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine has a molecular weight of 535.95 g/mol, XLogP of 10.41, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[3-(3-cyclobutylcyclopentyl)cyclopentyl]cyclopentyl]-3-[3-[3-(4-methylcyclohexyl)cyclobutyl]cyclopentyl]propan-2-amine is sourced from PubChem (CID 130424425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).