(6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

C39H46N6O6 — CID 3081874

IUPAC(6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C39H46N6O6/c1-25(2)34-39(51)43-30(22-27-15-8-4-9-16-27)36(48)41-29(21-26-13-6-3-7-14-26)35(47)40-24-33(46)45-20-12-19-32(45)38(50)42-31(37(49)44-34)23-28-17-10-5-11-18-28/h3-11,13-18,25,29-32,34H,12,19-24H2,1-2H3,(H,40,47)(H,41,48)(H,42,50)(H,43,51)(H,44,49)/t29-,30-,31-,32-,34-/m0/s1
InChIKeyICFMHQOZABXAMR-JOBLXHLTSA-N
MW694.83 g/mol
LogP1.43
Rot. Bonds7

About (6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

(6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (PubChem CID 3081874) has the molecular formula C39H46N6O6 and a molecular weight of 694.83 g/mol. Its IUPAC name is (6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
PubChem CID3081874
Molecular FormulaC39H46N6O6
Molecular Weight694.83 g/mol
Exact Mass694.35
IUPAC Name(6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C39H46N6O6/c1-25(2)34-39(51)43-30(22-27-15-8-4-9-16-27)36(48)41-29(21-26-13-6-3-7-14-26)35(47)40-24-33(46)45-20-12-19-32(45)38(50)42-31(37(49)44-34)23-28-17-10-5-11-18-28/h3-11,13-18,25,29-32,34H,12,19-24H2,1-2H3,(H,40,47)(H,41,48)(H,42,50)(H,43,51)(H,44,49)/t29-,30-,31-,32-,34-/m0/s1
InChIKeyICFMHQOZABXAMR-JOBLXHLTSA-N
XLogP1.43
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.83
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
The IUPAC name of (6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (CID 3081874) is (6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
The canonical SMILES for (6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
The InChIKey is ICFMHQOZABXAMR-JOBLXHLTSA-N. The full InChI is InChI=1S/C39H46N6O6/c1-25(2)34-39(51)43-30(22-27-15-8-4-9-16-27)36(48)41-29(21-26-13-6-3-7-14-26)35(47)40-24-33(46)45-20-12-19-32(45)38(50)42-31(37(49)44-34)23-28-17-10-5-11-18-28/h3-11,13-18,25,29-32,34H,12,19-24H2,1-2H3,(H,40,47)(H,41,48)(H,42,50)(H,43,51)(H,44,49)/t29-,30-,31-,32-,34-/m0/s1.
What are the key properties of (6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
(6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone has a molecular weight of 694.83 g/mol, XLogP of 1.43, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S,15S,18S)-6,9,15-tribenzyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 3081874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).