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

C38H44N6O6S — CID 11411829

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

(2S,5S,8R,12R)-5,8-dibenzyl-12-[(1,1-dioxothian-4-yl)amino]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (PubChem CID 11411829) has the molecular formula C38H44N6O6S and a molecular weight of 712.87 g/mol. Its IUPAC name is (2S,5S,8R,12R)-5,8-dibenzyl-12-[(1,1-dioxothian-4-yl)amino]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.

Molecular Properties

• Compound Name: (2S,5S,8R,12R)-5,8-dibenzyl-12-[(1,1-dioxothian-4-yl)amino]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
• PubChem CID: 11411829
• Molecular Formula: C38H44N6O6S
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.30
• IUPAC Name: (2S,5S,8R,12R)-5,8-dibenzyl-12-[(1,1-dioxothian-4-yl)amino]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
• SMILES: O=C1C[C@@H](NC2CCS(=O)(=O)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
• InChI: InChI=1S/C38H44N6O6S/c45-35-22-34(41-28-15-17-51(49,50)18-16-28)36(46)40-24-29(19-25-9-3-1-4-10-25)42-37(47)32(20-26-11-5-2-6-12-26)44-38(48)33(43-35)21-27-23-39-31-14-8-7-13-30(27)31/h1-14,23,28-29,32-34,39,41H,15-22,24H2,(H,40,46)(H,42,47)(H,43,45)(H,44,48)/t29-,32+,33+,34-/m1/s1
• InChIKey: UMSSCTNYYHRMNN-ODRDEDCPSA-N
• XLogP: 1.71
• TPSA: 178.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,5S,8R,12R)-5,8-dibenzyl-12-[(1,1-dioxothian-4-yl)amino]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (CID 11411829) is (2S,5S,8R,12R)-5,8-dibenzyl-12-[(1,1-dioxothian-4-yl)amino]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.

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

The canonical SMILES for (2S,5S,8R,12R)-5,8-dibenzyl-12-[(1,1-dioxothian-4-yl)amino]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is O=C1C[C@@H](NC2CCS(=O)(=O)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1.

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

The InChIKey is UMSSCTNYYHRMNN-ODRDEDCPSA-N. The full InChI is InChI=1S/C38H44N6O6S/c45-35-22-34(41-28-15-17-51(49,50)18-16-28)36(46)40-24-29(19-25-9-3-1-4-10-25)42-37(47)32(20-26-11-5-2-6-12-26)44-38(48)33(43-35)21-27-23-39-31-14-8-7-13-30(27)31/h1-14,23,28-29,32-34,39,41H,15-22,24H2,(H,40,46)(H,42,47)(H,43,45)(H,44,48)/t29-,32+,33+,34-/m1/s1.

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

(2S,5S,8R,12R)-5,8-dibenzyl-12-[(1,1-dioxothian-4-yl)amino]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone has a molecular weight of 712.87 g/mol, XLogP of 1.71, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8R,12R)-5,8-dibenzyl-12-[(1,1-dioxothian-4-yl)amino]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is sourced from PubChem (CID 11411829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).