(8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C39H39ClN4O7S — CID 157393519

IUPAC(8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)C[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C39H39ClN4O7S/c40-28-12-8-26(9-13-28)21-32-37(48)43-31(20-24-5-2-1-3-6-24)34(45)22-27(39(50)51)19-25-10-14-29(15-11-25)41-35(46)16-17-36(47)42-33(38(49)44-32)23-30-7-4-18-52-30/h1-15,18,27,31-33H,16-17,19-23H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,50,51)/t27-,31-,32+,33-/m1/s1
InChIKeyBMHJHNCNJOABQY-YBLJPNGSSA-N
MW743.28 g/mol
LogP4.52
Rot. Bonds7

About (8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 157393519) has the molecular formula C39H39ClN4O7S and a molecular weight of 743.28 g/mol. Its IUPAC name is (8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID157393519
Molecular FormulaC39H39ClN4O7S
Molecular Weight743.28 g/mol
Exact Mass742.22
IUPAC Name(8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)C[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C39H39ClN4O7S/c40-28-12-8-26(9-13-28)21-32-37(48)43-31(20-24-5-2-1-3-6-24)34(45)22-27(39(50)51)19-25-10-14-29(15-11-25)41-35(46)16-17-36(47)42-33(38(49)44-32)23-30-7-4-18-52-30/h1-15,18,27,31-33H,16-17,19-23H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,50,51)/t27-,31-,32+,33-/m1/s1
InChIKeyBMHJHNCNJOABQY-YBLJPNGSSA-N
XLogP4.52
TPSA170.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.28
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 157393519) is (8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for (8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)C[C@H](C(=O)O)Cc2ccc(cc2)N1.
What is the InChIKey of (8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is BMHJHNCNJOABQY-YBLJPNGSSA-N. The full InChI is InChI=1S/C39H39ClN4O7S/c40-28-12-8-26(9-13-28)21-32-37(48)43-31(20-24-5-2-1-3-6-24)34(45)22-27(39(50)51)19-25-10-14-29(15-11-25)41-35(46)16-17-36(47)42-33(38(49)44-32)23-30-7-4-18-52-30/h1-15,18,27,31-33H,16-17,19-23H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,50,51)/t27-,31-,32+,33-/m1/s1.
What are the key properties of (8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 743.28 g/mol, XLogP of 4.52, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S,14R,17R)-14-benzyl-11-[(4-chlorophenyl)methyl]-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 157393519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).