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

C38H45N7O4 — CID 11331994

IUPAC(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
SMILESCN1CCN([C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1
InChIInChI=1S/C38H45N7O4/c1-44-16-18-45(19-17-44)34-23-35(46)42-33(22-28-24-39-31-15-9-8-14-30(28)31)37(48)43-32(21-27-12-6-3-7-13-27)36(47)41-29(25-40-38(34)49)20-26-10-4-2-5-11-26/h2-15,24,29,32-34,39H,16-23,25H2,1H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48)/t29-,32+,33+,34-/m1/s1
InChIKeyBIVMVCHPCLLNJU-ODRDEDCPSA-N
MW663.82 g/mol
LogP1.79
Rot. Bonds7

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

(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (PubChem CID 11331994) has the molecular formula C38H45N7O4 and a molecular weight of 663.82 g/mol. Its IUPAC name is (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.

Molecular Properties

Compound Name(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
PubChem CID11331994
Molecular FormulaC38H45N7O4
Molecular Weight663.82 g/mol
Exact Mass663.35
IUPAC Name(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
SMILESCN1CCN([C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1
InChIInChI=1S/C38H45N7O4/c1-44-16-18-45(19-17-44)34-23-35(46)42-33(22-28-24-39-31-15-9-8-14-30(28)31)37(48)43-32(21-27-12-6-3-7-13-27)36(47)41-29(25-40-38(34)49)20-26-10-4-2-5-11-26/h2-15,24,29,32-34,39H,16-23,25H2,1H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48)/t29-,32+,33+,34-/m1/s1
InChIKeyBIVMVCHPCLLNJU-ODRDEDCPSA-N
XLogP1.79
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.82
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-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)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The IUPAC name of (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (CID 11331994) is (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.
What is the SMILES notation for (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The canonical SMILES for (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is CN1CCN([C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1.
What is the InChIKey of (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The InChIKey is BIVMVCHPCLLNJU-ODRDEDCPSA-N. The full InChI is InChI=1S/C38H45N7O4/c1-44-16-18-45(19-17-44)34-23-35(46)42-33(22-28-24-39-31-15-9-8-14-30(28)31)37(48)43-32(21-27-12-6-3-7-13-27)36(47)41-29(25-40-38(34)49)20-26-10-4-2-5-11-26/h2-15,24,29,32-34,39H,16-23,25H2,1H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48)/t29-,32+,33+,34-/m1/s1.
What are the key properties of (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone has a molecular weight of 663.82 g/mol, XLogP of 1.79, 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)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-methylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is sourced from PubChem (CID 11331994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).