(2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

C33H33Cl2N5O4 — CID 177489593

About (2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

(2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (PubChem CID 177489593) has the molecular formula C33H33Cl2N5O4 and a molecular weight of 634.56 g/mol. Its IUPAC name is (2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.

Molecular Properties

• Compound Name: (2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
• PubChem CID: 177489593
• Molecular Formula: C33H33Cl2N5O4
• Molecular Weight: 634.56 g/mol
• Exact Mass: 633.19
• IUPAC Name: (2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
• SMILES: O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccc(Cl)c(Cl)c2)CN1
• InChI: InChI=1S/C33H33Cl2N5O4/c34-25-11-10-21(15-26(25)35)14-23-19-37-30(41)12-13-31(42)39-29(17-22-18-36-27-9-5-4-8-24(22)27)33(44)40-28(32(43)38-23)16-20-6-2-1-3-7-20/h1-11,15,18,23,28-29,36H,12-14,16-17,19H2,(H,37,41)(H,38,43)(H,39,42)(H,40,44)/t23?,28?,29-/m0/s1
• InChIKey: OJSAKYLSCHVDCQ-XMJNPIQJSA-N
• XLogP: 3.87
• TPSA: 132.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.56
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?

The IUPAC name of (2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (CID 177489593) is (2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.

What is the SMILES notation for (2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?

The canonical SMILES for (2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccc(Cl)c(Cl)c2)CN1.

What is the InChIKey of (2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?

The InChIKey is OJSAKYLSCHVDCQ-XMJNPIQJSA-N. The full InChI is InChI=1S/C33H33Cl2N5O4/c34-25-11-10-21(15-26(25)35)14-23-19-37-30(41)12-13-31(42)39-29(17-22-18-36-27-9-5-4-8-24(22)27)33(44)40-28(32(43)38-23)16-20-6-2-1-3-7-20/h1-11,15,18,23,28-29,36H,12-14,16-17,19H2,(H,37,41)(H,38,43)(H,39,42)(H,40,44)/t23?,28?,29-/m0/s1.

What are the key properties of (2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?

(2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone has a molecular weight of 634.56 g/mol, XLogP of 3.87, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is sourced from PubChem (CID 177489593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).