(6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone

C44H57N7O6 — CID 50990307

About (6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone

(6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone (PubChem CID 50990307) has the molecular formula C44H57N7O6 and a molecular weight of 779.98 g/mol. Its IUPAC name is (6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone
• PubChem CID: 50990307
• Molecular Formula: C44H57N7O6
• Molecular Weight: 779.98 g/mol
• Exact Mass: 779.44
• IUPAC Name: (6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone
• SMILES: C[C@@H](OCc1ccccc1)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC1=O
• InChI: InChI=1S/C44H57N7O6/c1-30(57-29-32-18-8-5-9-19-32)40-44(56)46-25-15-3-2-10-23-39(52)48-37(26-31-16-6-4-7-17-31)42(54)50-38(27-33-28-47-35-21-12-11-20-34(33)35)43(55)49-36(41(53)51-40)22-13-14-24-45/h4-9,11-12,16-21,28,30,36-38,40,47H,2-3,10,13-15,22-27,29,45H2,1H3,(H,46,56)(H,48,52)(H,49,55)(H,50,54)(H,51,53)/t30-,36+,37+,38-,40?/m1/s1
• InChIKey: YHVHQZYJGWGAKN-CZUCFIODSA-N
• XLogP: 3.71
• TPSA: 196.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.98
LogP ≤ 5	3.71
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 (6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone?

The IUPAC name of (6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone (CID 50990307) is (6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone.

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

The canonical SMILES for (6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone is C[C@@H](OCc1ccccc1)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC1=O.

What is the InChIKey of (6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone?

The InChIKey is YHVHQZYJGWGAKN-CZUCFIODSA-N. The full InChI is InChI=1S/C44H57N7O6/c1-30(57-29-32-18-8-5-9-19-32)40-44(56)46-25-15-3-2-10-23-39(52)48-37(26-31-16-6-4-7-17-31)42(54)50-38(27-33-28-47-35-21-12-11-20-34(33)35)43(55)49-36(41(53)51-40)22-13-14-24-45/h4-9,11-12,16-21,28,30,36-38,40,47H,2-3,10,13-15,22-27,29,45H2,1H3,(H,46,56)(H,48,52)(H,49,55)(H,50,54)(H,51,53)/t30-,36+,37+,38-,40?/m1/s1.

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

(6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone has a molecular weight of 779.98 g/mol, XLogP of 3.71, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone is sourced from PubChem (CID 50990307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).