(8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[hexadecanoyl(methyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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

C52H80N6O11 — CID 90382872

About (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[hexadecanoyl(methyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[hexadecanoyl(methyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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 90382872) has the molecular formula C52H80N6O11 and a molecular weight of 965.24 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[hexadecanoyl(methyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[hexadecanoyl(methyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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: 90382872
• Molecular Formula: C52H80N6O11
• Molecular Weight: 965.24 g/mol
• Exact Mass: 964.59
• IUPAC Name: (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[hexadecanoyl(methyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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: CCCCCCCCCCCCCCCC(=O)N(C)[C@H](COCCCC)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OC)c(c2)-c2cc1ccc2OC
• InChI: InChI=1S/C52H80N6O11/c1-9-11-13-14-15-16-17-18-19-20-21-22-23-24-45(59)57(5)42(34-69-29-12-10-2)50(63)54-35(3)48(61)53-33-46(60)58(6)47-38-26-28-44(68-8)40(32-38)39-30-37(25-27-43(39)67-7)31-41(52(65)66)56-49(62)36(4)55-51(47)64/h25-28,30,32,35-36,41-42,47H,9-24,29,31,33-34H2,1-8H3,(H,53,61)(H,54,63)(H,55,64)(H,56,62)(H,65,66)/t35-,36+,41+,42-,47+/m1/s1
• InChIKey: LFSWZBSIBLCSOS-TVIQGJBQSA-N
• XLogP: 6.25
• TPSA: 222.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.24
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	5
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-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[hexadecanoyl(methyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[hexadecanoyl(methyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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 90382872) is (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[hexadecanoyl(methyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[hexadecanoyl(methyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[hexadecanoyl(methyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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 CCCCCCCCCCCCCCCC(=O)N(C)[C@H](COCCCC)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OC)c(c2)-c2cc1ccc2OC.

What is the InChIKey of (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[hexadecanoyl(methyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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 LFSWZBSIBLCSOS-TVIQGJBQSA-N. The full InChI is InChI=1S/C52H80N6O11/c1-9-11-13-14-15-16-17-18-19-20-21-22-23-24-45(59)57(5)42(34-69-29-12-10-2)50(63)54-35(3)48(61)53-33-46(60)58(6)47-38-26-28-44(68-8)40(32-38)39-30-37(25-27-43(39)67-7)31-41(52(65)66)56-49(62)36(4)55-51(47)64/h25-28,30,32,35-36,41-42,47H,9-24,29,31,33-34H2,1-8H3,(H,53,61)(H,54,63)(H,55,64)(H,56,62)(H,65,66)/t35-,36+,41+,42-,47+/m1/s1.

What are the key properties of (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[hexadecanoyl(methyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[hexadecanoyl(methyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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 965.24 g/mol, XLogP of 6.25, 29 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-[hexadecanoyl(methyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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 90382872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).