(6S,9R,12S,15S)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C43H44N6O7 — CID 71141383

IUPAC(6S,9R,12S,15S)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESCn1cnc(C[C@@H]2NC(=O)COc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)NC2=O)c1
InChIInChI=1S/C43H44N6O7/c1-49-25-33(44-27-49)24-37-42(53)47-36(22-29-12-17-32(18-13-29)31-10-6-3-7-11-31)41(52)46-35(21-16-28-8-4-2-5-9-28)40(51)48-38(43(54)55)23-30-14-19-34(20-15-30)56-26-39(50)45-37/h2-15,17-20,25,27,35-38H,16,21-24,26H2,1H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)(H,54,55)/t35-,36+,37-,38-/m0/s1
InChIKeySOBGUORLSYCJJW-NAQJMGRXSA-N
MW756.86 g/mol
LogP3.16
Rot. Bonds9

About (6S,9R,12S,15S)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

(6S,9R,12S,15S)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 71141383) has the molecular formula C43H44N6O7 and a molecular weight of 756.86 g/mol. Its IUPAC name is (6S,9R,12S,15S)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
PubChem CID71141383
Molecular FormulaC43H44N6O7
Molecular Weight756.86 g/mol
Exact Mass756.33
IUPAC Name(6S,9R,12S,15S)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESCn1cnc(C[C@@H]2NC(=O)COc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)NC2=O)c1
InChIInChI=1S/C43H44N6O7/c1-49-25-33(44-27-49)24-37-42(53)47-36(22-29-12-17-32(18-13-29)31-10-6-3-7-11-31)41(52)46-35(21-16-28-8-4-2-5-9-28)40(51)48-38(43(54)55)23-30-14-19-34(20-15-30)56-26-39(50)45-37/h2-15,17-20,25,27,35-38H,16,21-24,26H2,1H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)(H,54,55)/t35-,36+,37-,38-/m0/s1
InChIKeySOBGUORLSYCJJW-NAQJMGRXSA-N
XLogP3.16
TPSA180.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.86
LogP ≤ 53.16
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)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 71141383) is (6S,9R,12S,15S)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-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)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is Cn1cnc(C[C@@H]2NC(=O)COc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)NC2=O)c1.
What is the InChIKey of (6S,9R,12S,15S)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The InChIKey is SOBGUORLSYCJJW-NAQJMGRXSA-N. The full InChI is InChI=1S/C43H44N6O7/c1-49-25-33(44-27-49)24-37-42(53)47-36(22-29-12-17-32(18-13-29)31-10-6-3-7-11-31)41(52)46-35(21-16-28-8-4-2-5-9-28)40(51)48-38(43(54)55)23-30-14-19-34(20-15-30)56-26-39(50)45-37/h2-15,17-20,25,27,35-38H,16,21-24,26H2,1H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)(H,54,55)/t35-,36+,37-,38-/m0/s1.
What are the key properties of (6S,9R,12S,15S)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
(6S,9R,12S,15S)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 756.86 g/mol, XLogP of 3.16, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,12S,15S)-6-[(1-methylimidazol-4-yl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 71141383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).