(8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide

C36H44N6O6S — CID 152949714

IUPAC(8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCCNC(=O)c3cccc(c3)C(=O)NCCCC[C@@H](CS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C36H44N6O6S/c37-32(38)27-17-15-25(16-18-27)22-41-36(46)31-14-5-7-20-40-34(44)29-13-8-12-28(21-29)33(43)39-19-6-4-11-30(35(45)42-31)24-49(47,48)23-26-9-2-1-3-10-26/h1-3,8-10,12-13,15-18,21,30-31H,4-7,11,14,19-20,22-24H2,(H3,37,38)(H,39,43)(H,40,44)(H,41,46)(H,42,45)/t30-,31-/m0/s1
InChIKeyUOLLUJPHEVDEMB-CONSDPRKSA-N
MW688.85 g/mol
LogP2.82
Rot. Bonds8

About (8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide

(8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide (PubChem CID 152949714) has the molecular formula C36H44N6O6S and a molecular weight of 688.85 g/mol. Its IUPAC name is (8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide.

Molecular Properties

Compound Name(8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide
PubChem CID152949714
Molecular FormulaC36H44N6O6S
Molecular Weight688.85 g/mol
Exact Mass688.30
IUPAC Name(8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCCNC(=O)c3cccc(c3)C(=O)NCCCC[C@@H](CS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C36H44N6O6S/c37-32(38)27-17-15-25(16-18-27)22-41-36(46)31-14-5-7-20-40-34(44)29-13-8-12-28(21-29)33(43)39-19-6-4-11-30(35(45)42-31)24-49(47,48)23-26-9-2-1-3-10-26/h1-3,8-10,12-13,15-18,21,30-31H,4-7,11,14,19-20,22-24H2,(H3,37,38)(H,39,43)(H,40,44)(H,41,46)(H,42,45)/t30-,31-/m0/s1
InChIKeyUOLLUJPHEVDEMB-CONSDPRKSA-N
XLogP2.82
TPSA200.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 52.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide?
The IUPAC name of (8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide (CID 152949714) is (8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide.
What is the SMILES notation for (8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide?
The canonical SMILES for (8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCCNC(=O)c3cccc(c3)C(=O)NCCCC[C@@H](CS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.
What is the InChIKey of (8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide?
The InChIKey is UOLLUJPHEVDEMB-CONSDPRKSA-N. The full InChI is InChI=1S/C36H44N6O6S/c37-32(38)27-17-15-25(16-18-27)22-41-36(46)31-14-5-7-20-40-34(44)29-13-8-12-28(21-29)33(43)39-19-6-4-11-30(35(45)42-31)24-49(47,48)23-26-9-2-1-3-10-26/h1-3,8-10,12-13,15-18,21,30-31H,4-7,11,14,19-20,22-24H2,(H3,37,38)(H,39,43)(H,40,44)(H,41,46)(H,42,45)/t30-,31-/m0/s1.
What are the key properties of (8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide?
(8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide has a molecular weight of 688.85 g/mol, XLogP of 2.82, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide is sourced from PubChem (CID 152949714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).