(8S,11S,14S)-3,17-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-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

C45H56N8O9 — CID 155365469

About (8S,11S,14S)-3,17-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-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)-3,17-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-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 155365469) has the molecular formula C45H56N8O9 and a molecular weight of 852.99 g/mol. Its IUPAC name is (8S,11S,14S)-3,17-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-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)-3,17-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-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: 155365469
• Molecular Formula: C45H56N8O9
• Molecular Weight: 852.99 g/mol
• Exact Mass: 852.42
• IUPAC Name: (8S,11S,14S)-3,17-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-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: Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OCCCN)c(c2)-c2cc1cc(OCCCN)c2O
• InChI: InChI=1S/C45H56N8O9/c1-25-33(23-48-40(50-25)28-10-12-30(13-11-28)45(3,4)5)42(57)49-24-37(54)53(6)38-29-21-32(39(55)36(22-29)62-18-8-16-47)31-19-27(9-14-35(31)61-17-7-15-46)20-34(44(59)60)52-41(56)26(2)51-43(38)58/h9-14,19,21-23,26,34,38,55H,7-8,15-18,20,24,46-47H2,1-6H3,(H,49,57)(H,51,58)(H,52,56)(H,59,60)/t26-,34-,38-/m0/s1
• InChIKey: LCRYHZUQRYZKLV-MPBUESKFSA-N
• XLogP: 3.14
• TPSA: 261.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.99
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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)-3,17-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-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)-3,17-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-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 155365469) is (8S,11S,14S)-3,17-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-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)-3,17-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-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)-3,17-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-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 Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OCCCN)c(c2)-c2cc1cc(OCCCN)c2O.

What is the InChIKey of (8S,11S,14S)-3,17-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-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 LCRYHZUQRYZKLV-MPBUESKFSA-N. The full InChI is InChI=1S/C45H56N8O9/c1-25-33(23-48-40(50-25)28-10-12-30(13-11-28)45(3,4)5)42(57)49-24-37(54)53(6)38-29-21-32(39(55)36(22-29)62-18-8-16-47)31-19-27(9-14-35(31)61-17-7-15-46)20-34(44(59)60)52-41(56)26(2)51-43(38)58/h9-14,19,21-23,26,34,38,55H,7-8,15-18,20,24,46-47H2,1-6H3,(H,49,57)(H,51,58)(H,52,56)(H,59,60)/t26-,34-,38-/m0/s1.

What are the key properties of (8S,11S,14S)-3,17-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-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)-3,17-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-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 852.99 g/mol, XLogP of 3.14, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-3,17-bis(3-aminopropoxy)-14-[[2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-18-hydroxy-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 155365469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).