(3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

C36H66N8O6 — CID 155120870

IUPAC(3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
SMILESCCCCCCN1CCNC(=O)[C@H](COC2CC(N)C2)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/C36H66N8O6/c1-6-7-8-12-16-44-17-15-39-32(45)29(22-50-27-19-26(38)20-27)41-33(46)28(21-37)40-35(48)31(25-13-10-9-11-14-25)42-34(47)30(18-23(2)3)43(5)36(49)24(44)4/h23-31H,6-22,37-38H2,1-5H3,(H,39,45)(H,40,48)(H,41,46)(H,42,47)/t24-,26?,27?,28-,29-,30-,31-/m0/s1
InChIKeyORNMZBJQFVLHDB-WRFYLDMTSA-N
MW706.97 g/mol
LogP0.76
Rot. Bonds12

About (3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 155120870) has the molecular formula C36H66N8O6 and a molecular weight of 706.97 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
PubChem CID155120870
Molecular FormulaC36H66N8O6
Molecular Weight706.97 g/mol
Exact Mass706.51
IUPAC Name(3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
SMILESCCCCCCN1CCNC(=O)[C@H](COC2CC(N)C2)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/C36H66N8O6/c1-6-7-8-12-16-44-17-15-39-32(45)29(22-50-27-19-26(38)20-27)41-33(46)28(21-37)40-35(48)31(25-13-10-9-11-14-25)42-34(47)30(18-23(2)3)43(5)36(49)24(44)4/h23-31H,6-22,37-38H2,1-5H3,(H,39,45)(H,40,48)(H,41,46)(H,42,47)/t24-,26?,27?,28-,29-,30-,31-/m0/s1
InChIKeyORNMZBJQFVLHDB-WRFYLDMTSA-N
XLogP0.76
TPSA201.22 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.97
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (CID 155120870) is (3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is CCCCCCN1CCNC(=O)[C@H](COC2CC(N)C2)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 (3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?
The InChIKey is ORNMZBJQFVLHDB-WRFYLDMTSA-N. The full InChI is InChI=1S/C36H66N8O6/c1-6-7-8-12-16-44-17-15-39-32(45)29(22-50-27-19-26(38)20-27)41-33(46)28(21-37)40-35(48)31(25-13-10-9-11-14-25)42-34(47)30(18-23(2)3)43(5)36(49)24(44)4/h23-31H,6-22,37-38H2,1-5H3,(H,39,45)(H,40,48)(H,41,46)(H,42,47)/t24-,26?,27?,28-,29-,30-,31-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?
(3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 706.97 g/mol, XLogP of 0.76, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S)-3-[(3-aminocyclobutyl)oxymethyl]-6-(aminomethyl)-9-cyclohexyl-16-hexyl-13,15-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 155120870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).