(2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

C37H40Cl2N6O5 — CID 11205157

IUPAC(2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
SMILESO=C1C[C@@H](N2CCOCC2)C(=O)NC[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C37H40Cl2N6O5/c38-28-11-10-24(17-29(28)39)16-26-22-41-37(49)33(45-12-14-50-15-13-45)20-34(46)43-32(19-25-21-40-30-9-5-4-8-27(25)30)36(48)44-31(35(47)42-26)18-23-6-2-1-3-7-23/h1-11,17,21,26,31-33,40H,12-16,18-20,22H2,(H,41,49)(H,42,47)(H,43,46)(H,44,48)/t26-,31+,32+,33-/m1/s1
InChIKeyOZOXDTUEGQWADF-RVLOQZQWSA-N
MW719.67 g/mol
LogP3.18
Rot. Bonds7

About (2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

(2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (PubChem CID 11205157) has the molecular formula C37H40Cl2N6O5 and a molecular weight of 719.67 g/mol. Its IUPAC name is (2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.

Molecular Properties

Compound Name(2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
PubChem CID11205157
Molecular FormulaC37H40Cl2N6O5
Molecular Weight719.67 g/mol
Exact Mass718.24
IUPAC Name(2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
SMILESO=C1C[C@@H](N2CCOCC2)C(=O)NC[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C37H40Cl2N6O5/c38-28-11-10-24(17-29(28)39)16-26-22-41-37(49)33(45-12-14-50-15-13-45)20-34(46)43-32(19-25-21-40-30-9-5-4-8-27(25)30)36(48)44-31(35(47)42-26)18-23-6-2-1-3-7-23/h1-11,17,21,26,31-33,40H,12-16,18-20,22H2,(H,41,49)(H,42,47)(H,43,46)(H,44,48)/t26-,31+,32+,33-/m1/s1
InChIKeyOZOXDTUEGQWADF-RVLOQZQWSA-N
XLogP3.18
TPSA144.66 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.67
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The IUPAC name of (2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (CID 11205157) is (2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.
What is the SMILES notation for (2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The canonical SMILES for (2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is O=C1C[C@@H](N2CCOCC2)C(=O)NC[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1.
What is the InChIKey of (2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The InChIKey is OZOXDTUEGQWADF-RVLOQZQWSA-N. The full InChI is InChI=1S/C37H40Cl2N6O5/c38-28-11-10-24(17-29(28)39)16-26-22-41-37(49)33(45-12-14-50-15-13-45)20-34(46)43-32(19-25-21-40-30-9-5-4-8-27(25)30)36(48)44-31(35(47)42-26)18-23-6-2-1-3-7-23/h1-11,17,21,26,31-33,40H,12-16,18-20,22H2,(H,41,49)(H,42,47)(H,43,46)(H,44,48)/t26-,31+,32+,33-/m1/s1.
What are the key properties of (2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
(2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone has a molecular weight of 719.67 g/mol, XLogP of 3.18, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8R,12R)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-12-morpholin-4-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is sourced from PubChem (CID 11205157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).