(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(3,5-dichlorophenyl)benzoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C40H42Cl2N6O8 — CID 126732311

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(3,5-dichlorophenyl)benzoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(3,5-dichlorophenyl)benzoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 126732311) has the molecular formula C40H42Cl2N6O8 and a molecular weight of 805.72 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(3,5-dichlorophenyl)benzoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(3,5-dichlorophenyl)benzoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 126732311
• Molecular Formula: C40H42Cl2N6O8
• Molecular Weight: 805.72 g/mol
• Exact Mass: 804.24
• IUPAC Name: (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(3,5-dichlorophenyl)benzoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: C[C@@H]1NC(=O)[C@@H](N(C)C(=O)CNC(=O)c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C40H42Cl2N6O8/c1-22-37(50)47-32(40(53)54)16-23-3-9-33(55-13-11-43)30(15-23)31-19-26(8-10-34(31)56-14-12-44)36(39(52)46-22)48(2)35(49)21-45-38(51)25-6-4-24(5-7-25)27-17-28(41)20-29(42)18-27/h3-10,15,17-20,22,32,36H,11-14,16,21,43-44H2,1-2H3,(H,45,51)(H,46,52)(H,47,50)(H,53,54)/t22-,32-,36-/m0/s1
• InChIKey: FLTHIPSPFBDFMS-RVNALINQSA-N
• XLogP: 3.56
• TPSA: 215.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.72
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(3,5-dichlorophenyl)benzoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(3,5-dichlorophenyl)benzoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 126732311) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(3,5-dichlorophenyl)benzoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

What is the SMILES notation for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(3,5-dichlorophenyl)benzoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(3,5-dichlorophenyl)benzoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is C[C@@H]1NC(=O)[C@@H](N(C)C(=O)CNC(=O)c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(3,5-dichlorophenyl)benzoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is FLTHIPSPFBDFMS-RVNALINQSA-N. The full InChI is InChI=1S/C40H42Cl2N6O8/c1-22-37(50)47-32(40(53)54)16-23-3-9-33(55-13-11-43)30(15-23)31-19-26(8-10-34(31)56-14-12-44)36(39(52)46-22)48(2)35(49)21-45-38(51)25-6-4-24(5-7-25)27-17-28(41)20-29(42)18-27/h3-10,15,17-20,22,32,36H,11-14,16,21,43-44H2,1-2H3,(H,45,51)(H,46,52)(H,47,50)(H,53,54)/t22-,32-,36-/m0/s1.

What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(3,5-dichlorophenyl)benzoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(3,5-dichlorophenyl)benzoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 805.72 g/mol, XLogP of 3.56, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(3,5-dichlorophenyl)benzoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 126732311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).