(6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone

C38H48N8O5 — CID 44589769

About (6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone

(6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone (PubChem CID 44589769) has the molecular formula C38H48N8O5 and a molecular weight of 696.85 g/mol. Its IUPAC name is (6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone.

Molecular Properties

• Compound Name: (6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone
• PubChem CID: 44589769
• Molecular Formula: C38H48N8O5
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.37
• IUPAC Name: (6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone
• SMILES: Cc1nc2c(=O)[nH]c1CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC2
• InChI: InChI=1S/C38H48N8O5/c1-24-28-14-8-10-20-40-35(48)30(16-7-9-19-39)45-38(51)33(22-26-23-41-29-15-6-5-13-27(26)29)46-37(50)32(21-25-11-3-2-4-12-25)43-34(47)18-17-31(42-24)36(49)44-28/h2-6,11-13,15,23,30,32-33,41H,7-10,14,16-22,39H2,1H3,(H,40,48)(H,43,47)(H,44,49)(H,45,51)(H,46,50)/t30-,32-,33+/m0/s1
• InChIKey: XBXULXTXMYBPLE-FLPLPDKSSA-N
• XLogP: 2.01
• TPSA: 203.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone?

The IUPAC name of (6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone (CID 44589769) is (6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone.

What is the SMILES notation for (6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone?

The canonical SMILES for (6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone is Cc1nc2c(=O)[nH]c1CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC2.

What is the InChIKey of (6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone?

The InChIKey is XBXULXTXMYBPLE-FLPLPDKSSA-N. The full InChI is InChI=1S/C38H48N8O5/c1-24-28-14-8-10-20-40-35(48)30(16-7-9-19-39)45-38(51)33(22-26-23-41-29-15-6-5-13-27(26)29)46-37(50)32(21-25-11-3-2-4-12-25)43-34(47)18-17-31(42-24)36(49)44-28/h2-6,11-13,15,23,30,32-33,41H,7-10,14,16-22,39H2,1H3,(H,40,48)(H,43,47)(H,44,49)(H,45,51)(H,46,50)/t30-,32-,33+/m0/s1.

What are the key properties of (6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone?

(6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone has a molecular weight of 696.85 g/mol, XLogP of 2.01, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12S)-12-(4-aminobutyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-23-methyl-5,8,11,14,20,22-hexazabicyclo[17.2.2]tricosa-1(22),19(23)-diene-4,7,10,13,21-pentone is sourced from PubChem (CID 44589769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).