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

C39H45N7O5 — CID 11388737

IUPAC(2S,5S,8R,12R)-12-(4-acetylpiperazin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
SMILESCC(=O)N1CCN([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/C39H45N7O5/c1-26(47)45-16-18-46(19-17-45)35-23-36(48)43-34(22-29-24-40-32-15-9-8-14-31(29)32)38(50)44-33(21-28-12-6-3-7-13-28)37(49)42-30(25-41-39(35)51)20-27-10-4-2-5-11-27/h2-15,24,30,33-35,40H,16-23,25H2,1H3,(H,41,51)(H,42,49)(H,43,48)(H,44,50)/t30-,33+,34+,35-/m1/s1
InChIKeyCWLVAGOJKPXFPJ-WNWUTZSISA-N
MW691.83 g/mol
LogP1.70
Rot. Bonds7

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

(2S,5S,8R,12R)-12-(4-acetylpiperazin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (PubChem CID 11388737) has the molecular formula C39H45N7O5 and a molecular weight of 691.83 g/mol. Its IUPAC name is (2S,5S,8R,12R)-12-(4-acetylpiperazin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.

Molecular Properties

Compound Name(2S,5S,8R,12R)-12-(4-acetylpiperazin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
PubChem CID11388737
Molecular FormulaC39H45N7O5
Molecular Weight691.83 g/mol
Exact Mass691.35
IUPAC Name(2S,5S,8R,12R)-12-(4-acetylpiperazin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
SMILESCC(=O)N1CCN([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/C39H45N7O5/c1-26(47)45-16-18-46(19-17-45)35-23-36(48)43-34(22-29-24-40-32-15-9-8-14-31(29)32)38(50)44-33(21-28-12-6-3-7-13-28)37(49)42-30(25-41-39(35)51)20-27-10-4-2-5-11-27/h2-15,24,30,33-35,40H,16-23,25H2,1H3,(H,41,51)(H,42,49)(H,43,48)(H,44,50)/t30-,33+,34+,35-/m1/s1
InChIKeyCWLVAGOJKPXFPJ-WNWUTZSISA-N
XLogP1.70
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.83
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,5S,8R,12R)-12-(4-acetylpiperazin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-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)-12-(4-acetylpiperazin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The IUPAC name of (2S,5S,8R,12R)-12-(4-acetylpiperazin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (CID 11388737) is (2S,5S,8R,12R)-12-(4-acetylpiperazin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.
What is the SMILES notation for (2S,5S,8R,12R)-12-(4-acetylpiperazin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The canonical SMILES for (2S,5S,8R,12R)-12-(4-acetylpiperazin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is CC(=O)N1CCN([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)-12-(4-acetylpiperazin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The InChIKey is CWLVAGOJKPXFPJ-WNWUTZSISA-N. The full InChI is InChI=1S/C39H45N7O5/c1-26(47)45-16-18-46(19-17-45)35-23-36(48)43-34(22-29-24-40-32-15-9-8-14-31(29)32)38(50)44-33(21-28-12-6-3-7-13-28)37(49)42-30(25-41-39(35)51)20-27-10-4-2-5-11-27/h2-15,24,30,33-35,40H,16-23,25H2,1H3,(H,41,51)(H,42,49)(H,43,48)(H,44,50)/t30-,33+,34+,35-/m1/s1.
What are the key properties of (2S,5S,8R,12R)-12-(4-acetylpiperazin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
(2S,5S,8R,12R)-12-(4-acetylpiperazin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone has a molecular weight of 691.83 g/mol, XLogP of 1.70, 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)-12-(4-acetylpiperazin-1-yl)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is sourced from PubChem (CID 11388737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).