(8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid

C38H38BrN5O7S — CID 71141400

IUPAC(8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@H](c2ccc(Br)cc2)CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C38H38BrN5O7S/c39-26-12-10-25(11-13-26)29-22-35(47)42-30(19-23-5-2-1-3-6-23)36(48)44-32(38(50)51)20-24-8-14-27(15-9-24)40-33(45)16-17-34(46)41-31(37(49)43-29)21-28-7-4-18-52-28/h1-15,18,29-32H,16-17,19-22H2,(H,40,45)(H,41,46)(H,42,47)(H,43,49)(H,44,48)(H,50,51)/t29-,30+,31+,32-/m0/s1
InChIKeyRCIDGWKXZAFECE-BVEPWEIPSA-N
MW788.72 g/mol
LogP4.06
Rot. Bonds6

About (8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid

(8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid (PubChem CID 71141400) has the molecular formula C38H38BrN5O7S and a molecular weight of 788.72 g/mol. Its IUPAC name is (8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid.

Molecular Properties

Compound Name(8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid
PubChem CID71141400
Molecular FormulaC38H38BrN5O7S
Molecular Weight788.72 g/mol
Exact Mass787.17
IUPAC Name(8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@H](c2ccc(Br)cc2)CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C38H38BrN5O7S/c39-26-12-10-25(11-13-26)29-22-35(47)42-30(19-23-5-2-1-3-6-23)36(48)44-32(38(50)51)20-24-8-14-27(15-9-24)40-33(45)16-17-34(46)41-31(37(49)43-29)21-28-7-4-18-52-28/h1-15,18,29-32H,16-17,19-22H2,(H,40,45)(H,41,46)(H,42,47)(H,43,49)(H,44,48)(H,50,51)/t29-,30+,31+,32-/m0/s1
InChIKeyRCIDGWKXZAFECE-BVEPWEIPSA-N
XLogP4.06
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.72
LogP ≤ 54.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid?
The IUPAC name of (8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid (CID 71141400) is (8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid.
What is the SMILES notation for (8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid?
The canonical SMILES for (8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid is O=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@H](c2ccc(Br)cc2)CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1.
What is the InChIKey of (8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid?
The InChIKey is RCIDGWKXZAFECE-BVEPWEIPSA-N. The full InChI is InChI=1S/C38H38BrN5O7S/c39-26-12-10-25(11-13-26)29-22-35(47)42-30(19-23-5-2-1-3-6-23)36(48)44-32(38(50)51)20-24-8-14-27(15-9-24)40-33(45)16-17-34(46)41-31(37(49)43-29)21-28-7-4-18-52-28/h1-15,18,29-32H,16-17,19-22H2,(H,40,45)(H,41,46)(H,42,47)(H,43,49)(H,44,48)(H,50,51)/t29-,30+,31+,32-/m0/s1.
What are the key properties of (8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid?
(8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid has a molecular weight of 788.72 g/mol, XLogP of 4.06, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S,15R,18S)-15-benzyl-11-(4-bromophenyl)-3,6,9,13,16-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,14,17-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-18-carboxylic acid is sourced from PubChem (CID 71141400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).