(2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine

C55H92N2 — CID 89392094

IUPAC(2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine
SMILES[H]/N=C/[C@@H](CNCC[C@H]1C=CCCC1)C1=CC[C@H](CCC2[C@@H](C)C(C)=C(CCC=C)C2(C(C)C/C=C\CC)[C@@H](C)CCCC=C)C(C(C)C(CCCCC)C(C)C)=C1
InChIInChI=1S/C55H92N2/c1-12-16-21-26-42(7)55(43(8)27-22-17-13-2)53(31-19-15-4)44(9)45(10)54(55)35-34-48-32-33-49(38-52(48)46(11)51(41(5)6)30-23-18-14-3)50(39-56)40-57-37-36-47-28-24-20-25-29-47/h12,15,17,22,24,28,33,38-39,41-43,45-48,50-51,54,56-57H,1,4,13-14,16,18-21,23,25-27,29-32,34-37,40H2,2-3,5-11H3/b22-17-,56-39+/t42-,43?,45-,46?,47-,48+,50-,51?,54?,55?/m0/s1
InChIKeySXEFJLHHRYPZAW-AZUAEADBSA-N
MW781.35 g/mol
LogP16.25
Rot. Bonds29

About (2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine

(2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine (PubChem CID 89392094) has the molecular formula C55H92N2 and a molecular weight of 781.35 g/mol. Its IUPAC name is (2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine.

Molecular Properties

Compound Name(2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine
PubChem CID89392094
Molecular FormulaC55H92N2
Molecular Weight781.35 g/mol
Exact Mass780.73
IUPAC Name(2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine
SMILES[H]/N=C/[C@@H](CNCC[C@H]1C=CCCC1)C1=CC[C@H](CCC2[C@@H](C)C(C)=C(CCC=C)C2(C(C)C/C=C\CC)[C@@H](C)CCCC=C)C(C(C)C(CCCCC)C(C)C)=C1
InChIInChI=1S/C55H92N2/c1-12-16-21-26-42(7)55(43(8)27-22-17-13-2)53(31-19-15-4)44(9)45(10)54(55)35-34-48-32-33-49(38-52(48)46(11)51(41(5)6)30-23-18-14-3)50(39-56)40-57-37-36-47-28-24-20-25-29-47/h12,15,17,22,24,28,33,38-39,41-43,45-48,50-51,54,56-57H,1,4,13-14,16,18-21,23,25-27,29-32,34-37,40H2,2-3,5-11H3/b22-17-,56-39+/t42-,43?,45-,46?,47-,48+,50-,51?,54?,55?/m0/s1
InChIKeySXEFJLHHRYPZAW-AZUAEADBSA-N
XLogP16.25
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.35
LogP ≤ 516.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine?
The IUPAC name of (2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine (CID 89392094) is (2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine.
What is the SMILES notation for (2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine?
The canonical SMILES for (2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine is [H]/N=C/[C@@H](CNCC[C@H]1C=CCCC1)C1=CC[C@H](CCC2[C@@H](C)C(C)=C(CCC=C)C2(C(C)C/C=C\CC)[C@@H](C)CCCC=C)C(C(C)C(CCCCC)C(C)C)=C1.
What is the InChIKey of (2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine?
The InChIKey is SXEFJLHHRYPZAW-AZUAEADBSA-N. The full InChI is InChI=1S/C55H92N2/c1-12-16-21-26-42(7)55(43(8)27-22-17-13-2)53(31-19-15-4)44(9)45(10)54(55)35-34-48-32-33-49(38-52(48)46(11)51(41(5)6)30-23-18-14-3)50(39-56)40-57-37-36-47-28-24-20-25-29-47/h12,15,17,22,24,28,33,38-39,41-43,45-48,50-51,54,56-57H,1,4,13-14,16,18-21,23,25-27,29-32,34-37,40H2,2-3,5-11H3/b22-17-,56-39+/t42-,43?,45-,46?,47-,48+,50-,51?,54?,55?/m0/s1.
What are the key properties of (2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine?
(2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine has a molecular weight of 781.35 g/mol, XLogP of 16.25, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-4-[2-[(5R)-3-but-3-enyl-2-[(2S)-hept-6-en-2-yl]-2-[(Z)-hept-4-en-2-yl]-4,5-dimethylcyclopent-3-en-1-yl]ethyl]-5-(3-propan-2-yloctan-2-yl)cyclohexa-1,5-dien-1-yl]-N-[2-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-iminopropan-1-amine is sourced from PubChem (CID 89392094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).