(3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

C34H62FN7O6 — CID 155121037

About (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 155121037) has the molecular formula C34H62FN7O6 and a molecular weight of 683.91 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-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,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• PubChem CID: 155121037
• Molecular Formula: C34H62FN7O6
• Molecular Weight: 683.91 g/mol
• Exact Mass: 683.47
• IUPAC Name: (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• SMILES: CCCCN1C[C@@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1CCCF
• InChI: InChI=1S/C34H62FN7O6/c1-7-8-17-42-20-22(4)37-32(46)28(23(5)43)39-30(44)25(19-36)38-33(47)29(24-13-10-9-11-14-24)40-31(45)27(18-21(2)3)41(6)34(48)26(42)15-12-16-35/h21-29,43H,7-20,36H2,1-6H3,(H,37,46)(H,38,47)(H,39,44)(H,40,45)/t22-,23+,25+,26+,27+,28+,29+/m1/s1
• InChIKey: QJXTZQNKWJOVKV-BZGRXKGVSA-N
• XLogP: 0.97
• TPSA: 186.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.91
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-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,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (CID 155121037) is (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-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,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-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,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is CCCCN1C[C@@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1CCCF.

What is the InChIKey of (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The InChIKey is QJXTZQNKWJOVKV-BZGRXKGVSA-N. The full InChI is InChI=1S/C34H62FN7O6/c1-7-8-17-42-20-22(4)37-32(46)28(23(5)43)39-30(44)25(19-36)38-33(47)29(24-13-10-9-11-14-24)40-31(45)27(18-21(2)3)41(6)34(48)26(42)15-12-16-35/h21-29,43H,7-20,36H2,1-6H3,(H,37,46)(H,38,47)(H,39,44)(H,40,45)/t22-,23+,25+,26+,27+,28+,29+/m1/s1.

What are the key properties of (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

(3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 683.91 g/mol, XLogP of 0.97, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18R)-6-(aminomethyl)-16-butyl-9-cyclohexyl-15-(3-fluoropropyl)-3-[(1S)-1-hydroxyethyl]-13,18-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 155121037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).