(6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid

C41H39FN4O7S — CID 70884659

IUPAC(6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid
SMILESO=C1COc2ccc(cc2)C(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccc(F)cc3)cc2)NC(=O)[C@H](CC2CC=CS2)N1
InChIInChI=1S/C41H39FN4O7S/c42-30-16-12-28(13-17-30)27-10-8-26(9-11-27)22-33-38(48)45-34(21-25-5-2-1-3-6-25)40(50)46-37(41(51)52)29-14-18-31(19-15-29)53-24-36(47)43-35(39(49)44-33)23-32-7-4-20-54-32/h1-6,8-20,32-35,37H,7,21-24H2,(H,43,47)(H,44,49)(H,45,48)(H,46,50)(H,51,52)/t32?,33-,34-,35-,37?/m0/s1
InChIKeyKCNASLIBFQWOHD-SOPUOENVSA-N
MW750.85 g/mol
LogP4.48
Rot. Bonds8

About (6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid

(6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid (PubChem CID 70884659) has the molecular formula C41H39FN4O7S and a molecular weight of 750.85 g/mol. Its IUPAC name is (6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid.

Molecular Properties

Compound Name(6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid
PubChem CID70884659
Molecular FormulaC41H39FN4O7S
Molecular Weight750.85 g/mol
Exact Mass750.25
IUPAC Name(6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid
SMILESO=C1COc2ccc(cc2)C(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccc(F)cc3)cc2)NC(=O)[C@H](CC2CC=CS2)N1
InChIInChI=1S/C41H39FN4O7S/c42-30-16-12-28(13-17-30)27-10-8-26(9-11-27)22-33-38(48)45-34(21-25-5-2-1-3-6-25)40(50)46-37(41(51)52)29-14-18-31(19-15-29)53-24-36(47)43-35(39(49)44-33)23-32-7-4-20-54-32/h1-6,8-20,32-35,37H,7,21-24H2,(H,43,47)(H,44,49)(H,45,48)(H,46,50)(H,51,52)/t32?,33-,34-,35-,37?/m0/s1
InChIKeyKCNASLIBFQWOHD-SOPUOENVSA-N
XLogP4.48
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.85
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid?
The IUPAC name of (6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid (CID 70884659) is (6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid.
What is the SMILES notation for (6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid?
The canonical SMILES for (6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid is O=C1COc2ccc(cc2)C(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccc(F)cc3)cc2)NC(=O)[C@H](CC2CC=CS2)N1.
What is the InChIKey of (6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid?
The InChIKey is KCNASLIBFQWOHD-SOPUOENVSA-N. The full InChI is InChI=1S/C41H39FN4O7S/c42-30-16-12-28(13-17-30)27-10-8-26(9-11-27)22-33-38(48)45-34(21-25-5-2-1-3-6-25)40(50)46-37(41(51)52)29-14-18-31(19-15-29)53-24-36(47)43-35(39(49)44-33)23-32-7-4-20-54-32/h1-6,8-20,32-35,37H,7,21-24H2,(H,43,47)(H,44,49)(H,45,48)(H,46,50)(H,51,52)/t32?,33-,34-,35-,37?/m0/s1.
What are the key properties of (6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid?
(6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid has a molecular weight of 750.85 g/mol, XLogP of 4.48, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S)-12-benzyl-6-(2,3-dihydrothiophen-2-ylmethyl)-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene-15-carboxylic acid is sourced from PubChem (CID 70884659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).