(3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

C36H65F2N7O7 — CID 164706188

About (3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

(3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (PubChem CID 164706188) has the molecular formula C36H65F2N7O7 and a molecular weight of 745.95 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

Molecular Properties

• Compound Name: (3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
• PubChem CID: 164706188
• Molecular Formula: C36H65F2N7O7
• Molecular Weight: 745.95 g/mol
• Exact Mass: 745.49
• IUPAC Name: (3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
• SMILES: CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COCC(F)(F)CN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C36H65F2N7O7/c1-6-8-9-13-17-29-24(4)35(50)45(5)28(14-7-2)33(48)44-30(25-15-11-10-12-16-25)34(49)42-26(18-39)31(46)43-27(20-51-22-36(37,38)21-40)32(47)41-23(3)19-52-29/h23-30H,6-22,39-40H2,1-5H3,(H,41,47)(H,42,49)(H,43,46)(H,44,48)/t23-,24-,26+,27+,28+,29-,30+/m1/s1
• InChIKey: IMTZJFUYQITUIZ-YERJFORZSA-N
• XLogP: 1.73
• TPSA: 207.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.95
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The IUPAC name of (3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (CID 164706188) is (3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

What is the SMILES notation for (3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The canonical SMILES for (3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COCC(F)(F)CN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C.

What is the InChIKey of (3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The InChIKey is IMTZJFUYQITUIZ-YERJFORZSA-N. The full InChI is InChI=1S/C36H65F2N7O7/c1-6-8-9-13-17-29-24(4)35(50)45(5)28(14-7-2)33(48)44-30(25-15-11-10-12-16-25)34(49)42-26(18-39)31(46)43-27(20-51-22-36(37,38)21-40)32(47)41-23(3)19-52-29/h23-30H,6-22,39-40H2,1-5H3,(H,41,47)(H,42,49)(H,43,46)(H,44,48)/t23-,24-,26+,27+,28+,29-,30+/m1/s1.

What are the key properties of (3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

(3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone has a molecular weight of 745.95 g/mol, XLogP of 1.73, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S,18R,19R)-6-[(3-amino-2,2-difluoropropoxy)methyl]-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is sourced from PubChem (CID 164706188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).