(3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone

C43H55N7O6 — CID 10440157

About (3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone

(3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone (PubChem CID 10440157) has the molecular formula C43H55N7O6 and a molecular weight of 765.96 g/mol. Its IUPAC name is (3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone
• PubChem CID: 10440157
• Molecular Formula: C43H55N7O6
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.42
• IUPAC Name: (3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone
• SMILES: CC(O)[C@H]1C(=O)NCCCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C43H55N7O6/c1-29(51)39-42(55)45-24-14-4-9-22-38(52)47-36(25-30-15-5-2-6-16-30)40(53)49-37(26-32-27-46-34-20-11-10-19-33(32)34)41(54)48-35(21-12-13-23-44)43(56)50(39)28-31-17-7-3-8-18-31/h2-3,5-8,10-11,15-20,27,29,35-37,39,46,51H,4,9,12-14,21-26,28,44H2,1H3,(H,45,55)(H,47,52)(H,48,54)(H,49,53)/t29?,35-,36-,37+,39-/m0/s1
• InChIKey: JVFGQVKHDFBCFP-VTFBUXKXSA-N
• XLogP: 3.00
• TPSA: 198.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone?

The IUPAC name of (3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone (CID 10440157) is (3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone?

The canonical SMILES for (3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone is CC(O)[C@H]1C(=O)NCCCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N1Cc1ccccc1.

What is the InChIKey of (3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone?

The InChIKey is JVFGQVKHDFBCFP-VTFBUXKXSA-N. The full InChI is InChI=1S/C43H55N7O6/c1-29(51)39-42(55)45-24-14-4-9-22-38(52)47-36(25-30-15-5-2-6-16-30)40(53)49-37(26-32-27-46-34-20-11-10-19-33(32)34)41(54)48-35(21-12-13-23-44)43(56)50(39)28-31-17-7-3-8-18-31/h2-3,5-8,10-11,15-20,27,29,35-37,39,46,51H,4,9,12-14,21-26,28,44H2,1H3,(H,45,55)(H,47,52)(H,48,54)(H,49,53)/t29?,35-,36-,37+,39-/m0/s1.

What are the key properties of (3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone?

(3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone has a molecular weight of 765.96 g/mol, XLogP of 3.00, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12S)-6-(4-aminobutyl)-4,12-dibenzyl-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclononadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 10440157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).