(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(E,2S)-4-sulfamoylbut-3-en-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C44H50ClN7O9S — CID 126732087

About (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(E,2S)-4-sulfamoylbut-3-en-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(E,2S)-4-sulfamoylbut-3-en-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 126732087) has the molecular formula C44H50ClN7O9S and a molecular weight of 888.44 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(E,2S)-4-sulfamoylbut-3-en-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(E,2S)-4-sulfamoylbut-3-en-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 126732087
• Molecular Formula: C44H50ClN7O9S
• Molecular Weight: 888.44 g/mol
• Exact Mass: 887.31
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(E,2S)-4-sulfamoylbut-3-en-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)N[C@@H](C)/C=C/S(N)(=O)=O)NC1=O
• InChI: InChI=1S/C44H50ClN7O9S/c1-25(19-21-62(47,60)61)48-42(57)36-23-27-7-17-37(53)33(22-27)34-24-31(14-18-38(34)54)39(43(58)49-26(2)40(55)51-36)52(3)44(59)35(6-4-5-20-46)50-41(56)30-10-8-28(9-11-30)29-12-15-32(45)16-13-29/h7-19,21-22,24-26,35-36,39,53-54H,4-6,20,23,46H2,1-3H3,(H,48,57)(H,49,58)(H,50,56)(H,51,55)(H2,47,60,61)/b21-19+/t25-,26-,35-,36-,39-/m0/s1
• InChIKey: LJSVXCACZUWYAF-JQBKLTOUSA-N
• XLogP: 3.36
• TPSA: 263.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.44
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(E,2S)-4-sulfamoylbut-3-en-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(E,2S)-4-sulfamoylbut-3-en-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 126732087) is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(E,2S)-4-sulfamoylbut-3-en-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(E,2S)-4-sulfamoylbut-3-en-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(E,2S)-4-sulfamoylbut-3-en-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)N[C@@H](C)/C=C/S(N)(=O)=O)NC1=O.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(E,2S)-4-sulfamoylbut-3-en-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is LJSVXCACZUWYAF-JQBKLTOUSA-N. The full InChI is InChI=1S/C44H50ClN7O9S/c1-25(19-21-62(47,60)61)48-42(57)36-23-27-7-17-37(53)33(22-27)34-24-31(14-18-38(34)54)39(43(58)49-26(2)40(55)51-36)52(3)44(59)35(6-4-5-20-46)50-41(56)30-10-8-28(9-11-30)29-12-15-32(45)16-13-29/h7-19,21-22,24-26,35-36,39,53-54H,4-6,20,23,46H2,1-3H3,(H,48,57)(H,49,58)(H,50,56)(H,51,55)(H2,47,60,61)/b21-19+/t25-,26-,35-,36-,39-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(E,2S)-4-sulfamoylbut-3-en-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(E,2S)-4-sulfamoylbut-3-en-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 888.44 g/mol, XLogP of 3.36, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(E,2S)-4-sulfamoylbut-3-en-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 126732087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).