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

C43H53N7O4 — CID 11205343

IUPAC(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-piperidin-1-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
SMILESO=C1C[C@@H](N2CCC(N3CCCCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C43H53N7O4/c51-40-27-39(50-22-18-34(19-23-50)49-20-10-3-11-21-49)43(54)45-29-33(24-30-12-4-1-5-13-30)46-41(52)37(25-31-14-6-2-7-15-31)48-42(53)38(47-40)26-32-28-44-36-17-9-8-16-35(32)36/h1-2,4-9,12-17,28,33-34,37-39,44H,3,10-11,18-27,29H2,(H,45,54)(H,46,52)(H,47,51)(H,48,53)/t33-,37+,38+,39-/m1/s1
InChIKeyDVTHAZNTRBRTQH-QJMCPCMJSA-N
MW731.94 g/mol
LogP3.49
Rot. Bonds8

About (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-piperidin-1-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-piperidin-1-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (PubChem CID 11205343) has the molecular formula C43H53N7O4 and a molecular weight of 731.94 g/mol. Its IUPAC name is (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-piperidin-1-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-piperidin-1-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
PubChem CID11205343
Molecular FormulaC43H53N7O4
Molecular Weight731.94 g/mol
Exact Mass731.42
IUPAC Name(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-piperidin-1-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
SMILESO=C1C[C@@H](N2CCC(N3CCCCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C43H53N7O4/c51-40-27-39(50-22-18-34(19-23-50)49-20-10-3-11-21-49)43(54)45-29-33(24-30-12-4-1-5-13-30)46-41(52)37(25-31-14-6-2-7-15-31)48-42(53)38(47-40)26-32-28-44-36-17-9-8-16-35(32)36/h1-2,4-9,12-17,28,33-34,37-39,44H,3,10-11,18-27,29H2,(H,45,54)(H,46,52)(H,47,51)(H,48,53)/t33-,37+,38+,39-/m1/s1
InChIKeyDVTHAZNTRBRTQH-QJMCPCMJSA-N
XLogP3.49
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.94
LogP ≤ 53.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-piperidin-1-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-piperidin-1-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-piperidin-1-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (CID 11205343) is (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-piperidin-1-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-piperidin-1-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-piperidin-1-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is O=C1C[C@@H](N2CCC(N3CCCCC3)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-piperidin-1-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The InChIKey is DVTHAZNTRBRTQH-QJMCPCMJSA-N. The full InChI is InChI=1S/C43H53N7O4/c51-40-27-39(50-22-18-34(19-23-50)49-20-10-3-11-21-49)43(54)45-29-33(24-30-12-4-1-5-13-30)46-41(52)37(25-31-14-6-2-7-15-31)48-42(53)38(47-40)26-32-28-44-36-17-9-8-16-35(32)36/h1-2,4-9,12-17,28,33-34,37-39,44H,3,10-11,18-27,29H2,(H,45,54)(H,46,52)(H,47,51)(H,48,53)/t33-,37+,38+,39-/m1/s1.
What are the key properties of (2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-piperidin-1-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-piperidin-1-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone has a molecular weight of 731.94 g/mol, XLogP of 3.49, 8 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-piperidin-1-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is sourced from PubChem (CID 11205343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).