(3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C33H43N7O6 — CID 101159873

About (3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

(3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 101159873) has the molecular formula C33H43N7O6 and a molecular weight of 633.75 g/mol. Its IUPAC name is (3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
• PubChem CID: 101159873
• Molecular Formula: C33H43N7O6
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.33
• IUPAC Name: (3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
• SMILES: C[C@H](N)C(=O)C(c1ccccc1)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C33H43N7O6/c1-18(35)29(42)26(20-10-4-3-5-11-20)28-33(46)38-25(16-21-17-36-23-13-7-6-12-22(21)23)31(44)37-24(14-8-9-15-34)30(43)39-27(19(2)41)32(45)40-28/h3-7,10-13,17-19,24-28,36,41H,8-9,14-16,34-35H2,1-2H3,(H,37,44)(H,38,46)(H,39,43)(H,40,45)/t18-,19+,24-,25+,26?,27-,28-/m0/s1
• InChIKey: WLMFXPAWNVIBRO-DTEQRYBPSA-N
• XLogP: -0.13
• TPSA: 221.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 101159873) is (3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is C[C@H](N)C(=O)C(c1ccccc1)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?

The InChIKey is WLMFXPAWNVIBRO-DTEQRYBPSA-N. The full InChI is InChI=1S/C33H43N7O6/c1-18(35)29(42)26(20-10-4-3-5-11-20)28-33(46)38-25(16-21-17-36-23-13-7-6-12-22(21)23)31(44)37-24(14-8-9-15-34)30(43)39-27(19(2)41)32(45)40-28/h3-7,10-13,17-19,24-28,36,41H,8-9,14-16,34-35H2,1-2H3,(H,37,44)(H,38,46)(H,39,43)(H,40,45)/t18-,19+,24-,25+,26?,27-,28-/m0/s1.

What are the key properties of (3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?

(3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 633.75 g/mol, XLogP of -0.13, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 101159873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).