(3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

C49H65N7O7 — CID 23657444

IUPAC(3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C49H65N7O7/c1-8-33(4)43-45(59)51-37(27-32(2)3)46(60)55(7)41(30-36-23-16-11-17-24-36)49(63)56-26-18-25-39(56)48(62)53(5)31-42(57)50-38(28-34-19-12-9-13-20-34)47(61)54(6)40(44(58)52-43)29-35-21-14-10-15-22-35/h9-17,19-24,32-33,37-41,43H,8,18,25-31H2,1-7H3,(H,50,57)(H,51,59)(H,52,58)/t33-,37-,38-,39-,40-,41+,43-/m0/s1
InChIKeyUVPLWQIDJSLMEL-JXSFLUKESA-N
MW864.10 g/mol
LogP3.38
Rot. Bonds10

About (3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

(3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (PubChem CID 23657444) has the molecular formula C49H65N7O7 and a molecular weight of 864.10 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
PubChem CID23657444
Molecular FormulaC49H65N7O7
Molecular Weight864.10 g/mol
Exact Mass863.49
IUPAC Name(3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C49H65N7O7/c1-8-33(4)43-45(59)51-37(27-32(2)3)46(60)55(7)41(30-36-23-16-11-17-24-36)49(63)56-26-18-25-39(56)48(62)53(5)31-42(57)50-38(28-34-19-12-9-13-20-34)47(61)54(6)40(44(58)52-43)29-35-21-14-10-15-22-35/h9-17,19-24,32-33,37-41,43H,8,18,25-31H2,1-7H3,(H,50,57)(H,51,59)(H,52,58)/t33-,37-,38-,39-,40-,41+,43-/m0/s1
InChIKeyUVPLWQIDJSLMEL-JXSFLUKESA-N
XLogP3.38
TPSA168.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500864.10
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (CID 23657444) is (3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The InChIKey is UVPLWQIDJSLMEL-JXSFLUKESA-N. The full InChI is InChI=1S/C49H65N7O7/c1-8-33(4)43-45(59)51-37(27-32(2)3)46(60)55(7)41(30-36-23-16-11-17-24-36)49(63)56-26-18-25-39(56)48(62)53(5)31-42(57)50-38(28-34-19-12-9-13-20-34)47(61)54(6)40(44(58)52-43)29-35-21-14-10-15-22-35/h9-17,19-24,32-33,37-41,43H,8,18,25-31H2,1-7H3,(H,50,57)(H,51,59)(H,52,58)/t33-,37-,38-,39-,40-,41+,43-/m0/s1.
What are the key properties of (3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
(3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone has a molecular weight of 864.10 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 23657444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).