(6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C43H40N4O9S — CID 71141433

IUPAC(6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)[C@H](Cc2cccs2)N1
InChIInChI=1S/C43H40N4O9S/c48-38-25-56-32-18-10-28(11-19-32)23-37(43(54)55)47-40(50)34(21-26-5-2-1-3-6-26)45-39(49)35(46-41(51)36(44-38)24-33-7-4-20-57-33)22-27-8-12-29(13-9-27)30-14-16-31(17-15-30)42(52)53/h1-20,34-37H,21-25H2,(H,44,48)(H,45,49)(H,46,51)(H,47,50)(H,52,53)(H,54,55)/t34-,35-,36-,37-/m0/s1
InChIKeyKEVBNFXYLNQCIB-BQYLNSIHSA-N
MW788.88 g/mol
LogP3.80
Rot. Bonds9

About (6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

(6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 71141433) has the molecular formula C43H40N4O9S and a molecular weight of 788.88 g/mol. Its IUPAC name is (6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

Compound Name(6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
PubChem CID71141433
Molecular FormulaC43H40N4O9S
Molecular Weight788.88 g/mol
Exact Mass788.25
IUPAC Name(6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)[C@H](Cc2cccs2)N1
InChIInChI=1S/C43H40N4O9S/c48-38-25-56-32-18-10-28(11-19-32)23-37(43(54)55)47-40(50)34(21-26-5-2-1-3-6-26)45-39(49)35(46-41(51)36(44-38)24-33-7-4-20-57-33)22-27-8-12-29(13-9-27)30-14-16-31(17-15-30)42(52)53/h1-20,34-37H,21-25H2,(H,44,48)(H,45,49)(H,46,51)(H,47,50)(H,52,53)(H,54,55)/t34-,35-,36-,37-/m0/s1
InChIKeyKEVBNFXYLNQCIB-BQYLNSIHSA-N
XLogP3.80
TPSA200.23 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.88
LogP ≤ 53.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The IUPAC name of (6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 71141433) is (6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.
What is the SMILES notation for (6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The canonical SMILES for (6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)[C@H](Cc2cccs2)N1.
What is the InChIKey of (6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The InChIKey is KEVBNFXYLNQCIB-BQYLNSIHSA-N. The full InChI is InChI=1S/C43H40N4O9S/c48-38-25-56-32-18-10-28(11-19-32)23-37(43(54)55)47-40(50)34(21-26-5-2-1-3-6-26)45-39(49)35(46-41(51)36(44-38)24-33-7-4-20-57-33)22-27-8-12-29(13-9-27)30-14-16-31(17-15-30)42(52)53/h1-20,34-37H,21-25H2,(H,44,48)(H,45,49)(H,46,51)(H,47,50)(H,52,53)(H,54,55)/t34-,35-,36-,37-/m0/s1.
What are the key properties of (6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
(6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 788.88 g/mol, XLogP of 3.80, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 71141433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).