(2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride

C33H37ClN6O4 — CID 11181078

About (2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride

(2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride (PubChem CID 11181078) has the molecular formula C33H37ClN6O4 and a molecular weight of 617.15 g/mol. Its IUPAC name is (2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride.

Molecular Properties

• Compound Name: (2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride
• PubChem CID: 11181078
• Molecular Formula: C33H37ClN6O4
• Molecular Weight: 617.15 g/mol
• Exact Mass: 616.26
• IUPAC Name: (2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride
• SMILES: Cl.N[C@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
• InChI: InChI=1S/C33H36N6O4.ClH/c34-26-18-30(40)38-29(17-23-19-35-27-14-8-7-13-25(23)27)33(43)39-28(16-22-11-5-2-6-12-22)32(42)37-24(20-36-31(26)41)15-21-9-3-1-4-10-21;/h1-14,19,24,26,28-29,35H,15-18,20,34H2,(H,36,41)(H,37,42)(H,38,40)(H,39,43);1H/t24-,26+,28+,29+;/m1./s1
• InChIKey: PEFMMTXKSOLYNZ-VZORMANUSA-N
• XLogP: 1.92
• TPSA: 158.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.15
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride?

The IUPAC name of (2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride (CID 11181078) is (2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride.

What is the SMILES notation for (2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride?

The canonical SMILES for (2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride is Cl.N[C@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O.

What is the InChIKey of (2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride?

The InChIKey is PEFMMTXKSOLYNZ-VZORMANUSA-N. The full InChI is InChI=1S/C33H36N6O4.ClH/c34-26-18-30(40)38-29(17-23-19-35-27-14-8-7-13-25(23)27)33(43)39-28(16-22-11-5-2-6-12-22)32(42)37-24(20-36-31(26)41)15-21-9-3-1-4-10-21;/h1-14,19,24,26,28-29,35H,15-18,20,34H2,(H,36,41)(H,37,42)(H,38,40)(H,39,43);1H/t24-,26+,28+,29+;/m1./s1.

What are the key properties of (2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride?

(2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride has a molecular weight of 617.15 g/mol, XLogP of 1.92, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride is sourced from PubChem (CID 11181078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).