[5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate

C43H66N2O9 — CID 176596166

IUPAC[5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(OC(=O)CCCCOC(=O)CC2(CN)CCCCC2)cc1OC(=O)CCCCOC(=O)CC(CN)CC(C)C
InChIInChI=1S/C43H66N2O9/c1-29(2)21-32(27-44)23-40(49)51-19-11-8-14-39(48)54-37-25-33(24-36(46)42(37)35-22-31(5)15-16-34(35)30(3)4)53-38(47)13-7-12-20-52-41(50)26-43(28-45)17-9-6-10-18-43/h22,24-25,29,32,34-35,46H,3,6-21,23,26-28,44-45H2,1-2,4-5H3/t32?,34-,35+/m0/s1
InChIKeySLWBMYKYQPOJBA-TYOOYCHFSA-N
MW755.01 g/mol
LogP7.96
Rot. Bonds22

About [5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate

[5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate (PubChem CID 176596166) has the molecular formula C43H66N2O9 and a molecular weight of 755.01 g/mol. Its IUPAC name is [5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Name[5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate
PubChem CID176596166
Molecular FormulaC43H66N2O9
Molecular Weight755.01 g/mol
Exact Mass754.48
IUPAC Name[5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(OC(=O)CCCCOC(=O)CC2(CN)CCCCC2)cc1OC(=O)CCCCOC(=O)CC(CN)CC(C)C
InChIInChI=1S/C43H66N2O9/c1-29(2)21-32(27-44)23-40(49)51-19-11-8-14-39(48)54-37-25-33(24-36(46)42(37)35-22-31(5)15-16-34(35)30(3)4)53-38(47)13-7-12-20-52-41(50)26-43(28-45)17-9-6-10-18-43/h22,24-25,29,32,34-35,46H,3,6-21,23,26-28,44-45H2,1-2,4-5H3/t32?,34-,35+/m0/s1
InChIKeySLWBMYKYQPOJBA-TYOOYCHFSA-N
XLogP7.96
TPSA177.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.01
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of [5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate (CID 176596166) is [5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for [5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for [5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(OC(=O)CCCCOC(=O)CC2(CN)CCCCC2)cc1OC(=O)CCCCOC(=O)CC(CN)CC(C)C.
What is the InChIKey of [5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate?
The InChIKey is SLWBMYKYQPOJBA-TYOOYCHFSA-N. The full InChI is InChI=1S/C43H66N2O9/c1-29(2)21-32(27-44)23-40(49)51-19-11-8-14-39(48)54-37-25-33(24-36(46)42(37)35-22-31(5)15-16-34(35)30(3)4)53-38(47)13-7-12-20-52-41(50)26-43(28-45)17-9-6-10-18-43/h22,24-25,29,32,34-35,46H,3,6-21,23,26-28,44-45H2,1-2,4-5H3/t32?,34-,35+/m0/s1.
What are the key properties of [5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate?
[5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate has a molecular weight of 755.01 g/mol, XLogP of 7.96, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentanoyloxy]-3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenoxy]-5-oxopentyl] (3S)-3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 176596166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).