(11S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-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

C43H58N6O8 — CID 144964568

About (11S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-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)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-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 144964568) has the molecular formula C43H58N6O8 and a molecular weight of 786.97 g/mol. Its IUPAC name is (11S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-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)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-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: 144964568
• Molecular Formula: C43H58N6O8
• Molecular Weight: 786.97 g/mol
• Exact Mass: 786.43
• IUPAC Name: (11S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-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: CCCCCCCCc1ccc(C(=O)NCC(=O)N(C)C2C(=O)N[C@@H](C)C(=O)NC(C(=O)O)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
• InChI: InChI=1S/C43H58N6O8/c1-5-6-7-8-9-10-11-29-12-15-32(27(2)22-29)41(52)46-26-38(50)49(4)39-31-14-17-37(57-21-19-45)34(25-31)33-23-30(13-16-36(33)56-20-18-44)24-35(43(54)55)48-40(51)28(3)47-42(39)53/h12-17,22-23,25,28,35,39H,5-11,18-21,24,26,44-45H2,1-4H3,(H,46,52)(H,47,53)(H,48,51)(H,54,55)/t28-,35?,39?/m0/s1
• InChIKey: YRLFODQZYWRQAC-LIOOGCEZSA-N
• XLogP: 3.80
• TPSA: 215.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.97
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-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)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-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 144964568) is (11S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-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)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-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)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-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 CCCCCCCCc1ccc(C(=O)NCC(=O)N(C)C2C(=O)N[C@@H](C)C(=O)NC(C(=O)O)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.

What is the InChIKey of (11S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-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 YRLFODQZYWRQAC-LIOOGCEZSA-N. The full InChI is InChI=1S/C43H58N6O8/c1-5-6-7-8-9-10-11-29-12-15-32(27(2)22-29)41(52)46-26-38(50)49(4)39-31-14-17-37(57-21-19-45)34(25-31)33-23-30(13-16-36(33)56-20-18-44)24-35(43(54)55)48-40(51)28(3)47-42(39)53/h12-17,22-23,25,28,35,39H,5-11,18-21,24,26,44-45H2,1-4H3,(H,46,52)(H,47,53)(H,48,51)(H,54,55)/t28-,35?,39?/m0/s1.

What are the key properties of (11S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-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)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-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 786.97 g/mol, XLogP of 3.80, 18 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)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-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 144964568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).