(11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-(4-chlorophenyl)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

C40H43ClN6O8 — CID 144964603

About (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-(4-chlorophenyl)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

(11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-(4-chlorophenyl)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 144964603) has the molecular formula C40H43ClN6O8 and a molecular weight of 771.27 g/mol. Its IUPAC name is (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-(4-chlorophenyl)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: (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-(4-chlorophenyl)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: 144964603
• Molecular Formula: C40H43ClN6O8
• Molecular Weight: 771.27 g/mol
• Exact Mass: 770.28
• IUPAC Name: (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-(4-chlorophenyl)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(N(C)C(=O)CNC(=O)c2ccccc2-c2ccc(Cl)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)CC(C(=O)O)NC1=O
• InChI: InChI=1S/C40H43ClN6O8/c1-23-37(49)46-32(40(52)53)20-24-7-13-33(54-17-15-42)30(19-24)31-21-26(10-14-34(31)55-18-16-43)36(39(51)45-23)47(2)35(48)22-44-38(50)29-6-4-3-5-28(29)25-8-11-27(41)12-9-25/h3-14,19,21,23,32,36H,15-18,20,22,42-43H2,1-2H3,(H,44,50)(H,45,51)(H,46,49)(H,52,53)/t23-,32?,36?/m0/s1
• InChIKey: DAEMWOXTHLAZDU-SKUXGPPFSA-N
• XLogP: 2.91
• TPSA: 215.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.27
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-(4-chlorophenyl)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 (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-(4-chlorophenyl)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 144964603) is (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-(4-chlorophenyl)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 (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-(4-chlorophenyl)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 (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-(4-chlorophenyl)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(N(C)C(=O)CNC(=O)c2ccccc2-c2ccc(Cl)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)CC(C(=O)O)NC1=O.

What is the InChIKey of (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-(4-chlorophenyl)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 DAEMWOXTHLAZDU-SKUXGPPFSA-N. The full InChI is InChI=1S/C40H43ClN6O8/c1-23-37(49)46-32(40(52)53)20-24-7-13-33(54-17-15-42)30(19-24)31-21-26(10-14-34(31)55-18-16-43)36(39(51)45-23)47(2)35(48)22-44-38(50)29-6-4-3-5-28(29)25-8-11-27(41)12-9-25/h3-14,19,21,23,32,36H,15-18,20,22,42-43H2,1-2H3,(H,44,50)(H,45,51)(H,46,49)(H,52,53)/t23-,32?,36?/m0/s1.

What are the key properties of (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-(4-chlorophenyl)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?

(11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-(4-chlorophenyl)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 771.27 g/mol, XLogP of 2.91, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[2-(4-chlorophenyl)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 144964603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).