(3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

C51H69N7O7 — CID 11388892

IUPAC(3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2[C@@H](C)CCN2C1=O
InChIInChI=1S/C51H69N7O7/c1-32(2)27-39-48(63)58-26-25-34(5)43(58)49(64)57(9)41(28-33(3)4)46(61)55-51(6,7)50(65)54-40(30-36-21-15-11-16-22-36)47(62)56(8)42(31-37-23-17-12-18-24-37)45(60)52-38(44(59)53-39)29-35-19-13-10-14-20-35/h10-24,32-34,38-43H,25-31H2,1-9H3,(H,52,60)(H,53,59)(H,54,65)(H,55,61)/t34-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKeyBZXAVUYDKXXNPV-DKTNFYNISA-N
MW892.16 g/mol
LogP4.06
Rot. Bonds10

About (3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

(3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (PubChem CID 11388892) has the molecular formula C51H69N7O7 and a molecular weight of 892.16 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(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(3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
PubChem CID11388892
Molecular FormulaC51H69N7O7
Molecular Weight892.16 g/mol
Exact Mass891.53
IUPAC Name(3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2[C@@H](C)CCN2C1=O
InChIInChI=1S/C51H69N7O7/c1-32(2)27-39-48(63)58-26-25-34(5)43(58)49(64)57(9)41(28-33(3)4)46(61)55-51(6,7)50(65)54-40(30-36-21-15-11-16-22-36)47(62)56(8)42(31-37-23-17-12-18-24-37)45(60)52-38(44(59)53-39)29-35-19-13-10-14-20-35/h10-24,32-34,38-43H,25-31H2,1-9H3,(H,52,60)(H,53,59)(H,54,65)(H,55,61)/t34-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKeyBZXAVUYDKXXNPV-DKTNFYNISA-N
XLogP4.06
TPSA177.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500892.16
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(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 (3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(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 (3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (CID 11388892) is (3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(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 (3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(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 (3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(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)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2[C@@H](C)CCN2C1=O.
What is the InChIKey of (3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(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 BZXAVUYDKXXNPV-DKTNFYNISA-N. The full InChI is InChI=1S/C51H69N7O7/c1-32(2)27-39-48(63)58-26-25-34(5)43(58)49(64)57(9)41(28-33(3)4)46(61)55-51(6,7)50(65)54-40(30-36-21-15-11-16-22-36)47(62)56(8)42(31-37-23-17-12-18-24-37)45(60)52-38(44(59)53-39)29-35-19-13-10-14-20-35/h10-24,32-34,38-43H,25-31H2,1-9H3,(H,52,60)(H,53,59)(H,54,65)(H,55,61)/t34-,38-,39-,40-,41-,42-,43-/m0/s1.
What are the key properties of (3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
(3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(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 892.16 g/mol, XLogP of 4.06, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,18S,21S,22S)-6,9,12-tribenzyl-10,15,15,19,22-pentamethyl-3,18-bis(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 11388892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).