(2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone

C36H66FN7O7 — CID 155228592

IUPAC(2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone
SMILESCCCCCC[C@H]1O[C@@H](C)NC(=O)[C@H](COC[C@@H](F)CN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C36H66FN7O7/c1-7-8-9-13-16-30-23(4)36(49)44(6)29(17-22(2)3)34(47)43-31(25-14-11-10-12-15-25)35(48)41-27(19-39)32(45)42-28(21-50-20-26(37)18-38)33(46)40-24(5)51-30/h22-31H,7-21,38-39H2,1-6H3,(H,40,46)(H,41,48)(H,42,45)(H,43,47)/t23-,24+,26+,27+,28+,29+,30-,31+/m1/s1
InChIKeyJBZCAPZAYGMJAD-KKCXCBEMSA-N
MW727.96 g/mol
LogP1.63
Rot. Bonds14

About (2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone

(2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone (PubChem CID 155228592) has the molecular formula C36H66FN7O7 and a molecular weight of 727.96 g/mol. Its IUPAC name is (2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone.

Molecular Properties

Compound Name(2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone
PubChem CID155228592
Molecular FormulaC36H66FN7O7
Molecular Weight727.96 g/mol
Exact Mass727.50
IUPAC Name(2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone
SMILESCCCCCC[C@H]1O[C@@H](C)NC(=O)[C@H](COC[C@@H](F)CN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C36H66FN7O7/c1-7-8-9-13-16-30-23(4)36(49)44(6)29(17-22(2)3)34(47)43-31(25-14-11-10-12-15-25)35(48)41-27(19-39)32(45)42-28(21-50-20-26(37)18-38)33(46)40-24(5)51-30/h22-31H,7-21,38-39H2,1-6H3,(H,40,46)(H,41,48)(H,42,45)(H,43,47)/t23-,24+,26+,27+,28+,29+,30-,31+/m1/s1
InChIKeyJBZCAPZAYGMJAD-KKCXCBEMSA-N
XLogP1.63
TPSA207.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.96
LogP ≤ 51.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone?
The IUPAC name of (2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone (CID 155228592) is (2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone.
What is the SMILES notation for (2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone?
The canonical SMILES for (2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone is CCCCCC[C@H]1O[C@@H](C)NC(=O)[C@H](COC[C@@H](F)CN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.
What is the InChIKey of (2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone?
The InChIKey is JBZCAPZAYGMJAD-KKCXCBEMSA-N. The full InChI is InChI=1S/C36H66FN7O7/c1-7-8-9-13-16-30-23(4)36(49)44(6)29(17-22(2)3)34(47)43-31(25-14-11-10-12-15-25)35(48)41-27(19-39)32(45)42-28(21-50-20-26(37)18-38)33(46)40-24(5)51-30/h22-31H,7-21,38-39H2,1-6H3,(H,40,46)(H,41,48)(H,42,45)(H,43,47)/t23-,24+,26+,27+,28+,29+,30-,31+/m1/s1.
What are the key properties of (2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone?
(2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone has a molecular weight of 727.96 g/mol, XLogP of 1.63, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11S,14S,17R,18R)-5-[[(2S)-3-amino-2-fluoropropoxy]methyl]-8-(aminomethyl)-11-cyclohexyl-18-hexyl-2,15,17-trimethyl-14-(2-methylpropyl)-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone is sourced from PubChem (CID 155228592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).