(6S,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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

C37H38N4O8S — CID 71141410

IUPAC(6S,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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
SMILESCOc1cccc(C[C@H]2NC(=O)[C@H](Cc3cccs3)NC(=O)COc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)c1
InChIInChI=1S/C37H38N4O8S/c1-48-27-10-5-9-25(17-27)20-30-34(43)39-29(18-23-7-3-2-4-8-23)35(44)41-32(37(46)47)19-24-12-14-26(15-13-24)49-22-33(42)38-31(36(45)40-30)21-28-11-6-16-50-28/h2-17,29-32H,18-22H2,1H3,(H,38,42)(H,39,43)(H,40,45)(H,41,44)(H,46,47)/t29-,30+,31-,32-/m0/s1
InChIKeyNZZGLSBWKMHGHA-RACKDBBVSA-N
MW698.80 g/mol
LogP2.44
Rot. Bonds8

About (6S,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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 71141410) has the molecular formula C37H38N4O8S and a molecular weight of 698.80 g/mol. Its IUPAC name is (6S,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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 CID71141410
Molecular FormulaC37H38N4O8S
Molecular Weight698.80 g/mol
Exact Mass698.24
IUPAC Name(6S,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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
SMILESCOc1cccc(C[C@H]2NC(=O)[C@H](Cc3cccs3)NC(=O)COc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)c1
InChIInChI=1S/C37H38N4O8S/c1-48-27-10-5-9-25(17-27)20-30-34(43)39-29(18-23-7-3-2-4-8-23)35(44)41-32(37(46)47)19-24-12-14-26(15-13-24)49-22-33(42)38-31(36(45)40-30)21-28-11-6-16-50-28/h2-17,29-32H,18-22H2,1H3,(H,38,42)(H,39,43)(H,40,45)(H,41,44)(H,46,47)/t29-,30+,31-,32-/m0/s1
InChIKeyNZZGLSBWKMHGHA-RACKDBBVSA-N
XLogP2.44
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.80
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6S,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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 71141410) is (6S,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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 COc1cccc(C[C@H]2NC(=O)[C@H](Cc3cccs3)NC(=O)COc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)c1.
What is the InChIKey of (6S,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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 NZZGLSBWKMHGHA-RACKDBBVSA-N. The full InChI is InChI=1S/C37H38N4O8S/c1-48-27-10-5-9-25(17-27)20-30-34(43)39-29(18-23-7-3-2-4-8-23)35(44)41-32(37(46)47)19-24-12-14-26(15-13-24)49-22-33(42)38-31(36(45)40-30)21-28-11-6-16-50-28/h2-17,29-32H,18-22H2,1H3,(H,38,42)(H,39,43)(H,40,45)(H,41,44)(H,46,47)/t29-,30+,31-,32-/m0/s1.
What are the key properties of (6S,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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 698.80 g/mol, XLogP of 2.44, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,12S,15S)-12-benzyl-9-[(3-methoxyphenyl)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 71141410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).