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

C42H51N7O5 — CID 11228450

IUPAC(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-morpholin-4-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
SMILESO=C1C[C@@H](N2CCC(N3CCOCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C42H51N7O5/c50-39-26-38(49-17-15-33(16-18-49)48-19-21-54-22-20-48)42(53)44-28-32(23-29-9-3-1-4-10-29)45-40(51)36(24-30-11-5-2-6-12-30)47-41(52)37(46-39)25-31-27-43-35-14-8-7-13-34(31)35/h1-14,27,32-33,36-38,43H,15-26,28H2,(H,44,53)(H,45,51)(H,46,50)(H,47,52)/t32-,36+,37+,38-/m1/s1
InChIKeyPSORHCPVAZEEKB-RJKGWOMYSA-N
MW733.91 g/mol
LogP2.34
Rot. Bonds8

About (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (PubChem CID 11228450) has the molecular formula C42H51N7O5 and a molecular weight of 733.91 g/mol. Its IUPAC name is (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
PubChem CID11228450
Molecular FormulaC42H51N7O5
Molecular Weight733.91 g/mol
Exact Mass733.40
IUPAC Name(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-morpholin-4-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
SMILESO=C1C[C@@H](N2CCC(N3CCOCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C42H51N7O5/c50-39-26-38(49-17-15-33(16-18-49)48-19-21-54-22-20-48)42(53)44-28-32(23-29-9-3-1-4-10-29)45-40(51)36(24-30-11-5-2-6-12-30)47-41(52)37(46-39)25-31-27-43-35-14-8-7-13-34(31)35/h1-14,27,32-33,36-38,43H,15-26,28H2,(H,44,53)(H,45,51)(H,46,50)(H,47,52)/t32-,36+,37+,38-/m1/s1
InChIKeyPSORHCPVAZEEKB-RJKGWOMYSA-N
XLogP2.34
TPSA147.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.91
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (CID 11228450) is (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is O=C1C[C@@H](N2CCC(N3CCOCC3)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-2-(1H-indol-3-ylmethyl)-12-(4-morpholin-4-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The InChIKey is PSORHCPVAZEEKB-RJKGWOMYSA-N. The full InChI is InChI=1S/C42H51N7O5/c50-39-26-38(49-17-15-33(16-18-49)48-19-21-54-22-20-48)42(53)44-28-32(23-29-9-3-1-4-10-29)45-40(51)36(24-30-11-5-2-6-12-30)47-41(52)37(46-39)25-31-27-43-35-14-8-7-13-34(31)35/h1-14,27,32-33,36-38,43H,15-26,28H2,(H,44,53)(H,45,51)(H,46,50)(H,47,52)/t32-,36+,37+,38-/m1/s1.
What are the key properties of (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone has a molecular weight of 733.91 g/mol, XLogP of 2.34, 8 rotatable bonds, 5 hydrogen bond donors, and 7 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-morpholin-4-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is sourced from PubChem (CID 11228450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).