(11S)-3,18-bis(2-aminoethoxy)-14-[[2-[(2-fluoro-4-octylbenzoyl)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;propan-1-amine

C45H64FN7O8 — CID 144964931

About (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[(2-fluoro-4-octylbenzoyl)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;propan-1-amine

(11S)-3,18-bis(2-aminoethoxy)-14-[[2-[(2-fluoro-4-octylbenzoyl)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;propan-1-amine (PubChem CID 144964931) has the molecular formula C45H64FN7O8 and a molecular weight of 850.05 g/mol. Its IUPAC name is (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[(2-fluoro-4-octylbenzoyl)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;propan-1-amine.

Molecular Properties

• Compound Name: (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[(2-fluoro-4-octylbenzoyl)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;propan-1-amine
• PubChem CID: 144964931
• Molecular Formula: C45H64FN7O8
• Molecular Weight: 850.05 g/mol
• Exact Mass: 849.48
• IUPAC Name: (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[(2-fluoro-4-octylbenzoyl)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;propan-1-amine
• 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(F)c1.CCCN
• InChI: InChI=1S/C42H55FN6O8.C3H9N/c1-4-5-6-7-8-9-10-27-11-14-30(33(43)22-27)40(52)46-25-37(50)49(3)38-29-13-16-36(57-20-18-45)32(24-29)31-21-28(12-15-35(31)56-19-17-44)23-34(42(54)55)48-39(51)26(2)47-41(38)53;1-2-3-4/h11-16,21-22,24,26,34,38H,4-10,17-20,23,25,44-45H2,1-3H3,(H,46,52)(H,47,53)(H,48,51)(H,54,55);2-4H2,1H3/t26-,34?,38?;/m0./s1
• InChIKey: QKRDMFRXMPWIFV-OLIHLOJRSA-N
• XLogP: 3.99
• TPSA: 241.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.05
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	7
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 (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[(2-fluoro-4-octylbenzoyl)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;propan-1-amine?

The IUPAC name of (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[(2-fluoro-4-octylbenzoyl)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;propan-1-amine (CID 144964931) is (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[(2-fluoro-4-octylbenzoyl)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;propan-1-amine.

What is the SMILES notation for (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[(2-fluoro-4-octylbenzoyl)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;propan-1-amine?

The canonical SMILES for (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[(2-fluoro-4-octylbenzoyl)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;propan-1-amine 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(F)c1.CCCN.

What is the InChIKey of (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[(2-fluoro-4-octylbenzoyl)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;propan-1-amine?

The InChIKey is QKRDMFRXMPWIFV-OLIHLOJRSA-N. The full InChI is InChI=1S/C42H55FN6O8.C3H9N/c1-4-5-6-7-8-9-10-27-11-14-30(33(43)22-27)40(52)46-25-37(50)49(3)38-29-13-16-36(57-20-18-45)32(24-29)31-21-28(12-15-35(31)56-19-17-44)23-34(42(54)55)48-39(51)26(2)47-41(38)53;1-2-3-4/h11-16,21-22,24,26,34,38H,4-10,17-20,23,25,44-45H2,1-3H3,(H,46,52)(H,47,53)(H,48,51)(H,54,55);2-4H2,1H3/t26-,34?,38?;/m0./s1.

What are the key properties of (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[(2-fluoro-4-octylbenzoyl)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;propan-1-amine?

(11S)-3,18-bis(2-aminoethoxy)-14-[[2-[(2-fluoro-4-octylbenzoyl)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;propan-1-amine has a molecular weight of 850.05 g/mol, XLogP of 3.99, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[(2-fluoro-4-octylbenzoyl)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;propan-1-amine is sourced from PubChem (CID 144964931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).