(8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-14-[[2-[[4-(aminomethyl)-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-3-(3-aminopropoxy)-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

C46H59N9O10 — CID 167048406

About (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-14-[[2-[[4-(aminomethyl)-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-3-(3-aminopropoxy)-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)-17-[(2R)-3-amino-2-hydroxypropoxy]-14-[[2-[[4-(aminomethyl)-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-3-(3-aminopropoxy)-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 167048406) has the molecular formula C46H59N9O10 and a molecular weight of 898.03 g/mol. Its IUPAC name is (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-14-[[2-[[4-(aminomethyl)-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-3-(3-aminopropoxy)-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)-17-[(2R)-3-amino-2-hydroxypropoxy]-14-[[2-[[4-(aminomethyl)-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-3-(3-aminopropoxy)-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: 167048406
• Molecular Formula: C46H59N9O10
• Molecular Weight: 898.03 g/mol
• Exact Mass: 897.44
• IUPAC Name: (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-14-[[2-[[4-(aminomethyl)-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-3-(3-aminopropoxy)-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)nc(CN)c1C(=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(OC[C@H](O)CN)c2O
• InChI: InChI=1S/C46H59N9O10/c1-24-38(34(21-49)53-41(51-24)27-9-11-29(12-10-27)46(3,4)5)43(60)50-22-37(57)55(6)39-28-18-32(40(58)36(19-28)65-23-30(56)20-48)31-16-26(8-13-35(31)64-15-7-14-47)17-33(45(62)63)54-42(59)25(2)52-44(39)61/h8-13,16,18-19,25,30,33,39,56,58H,7,14-15,17,20-23,47-49H2,1-6H3,(H,50,60)(H,52,61)(H,54,59)(H,62,63)/t25-,30+,33-,39-/m0/s1
• InChIKey: OUJUARCVFBUPNL-CMGGWZSNSA-N
• XLogP: 1.57
• TPSA: 307.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.03
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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)-17-[(2R)-3-amino-2-hydroxypropoxy]-14-[[2-[[4-(aminomethyl)-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-3-(3-aminopropoxy)-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)-17-[(2R)-3-amino-2-hydroxypropoxy]-14-[[2-[[4-(aminomethyl)-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-3-(3-aminopropoxy)-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 167048406) is (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-14-[[2-[[4-(aminomethyl)-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-3-(3-aminopropoxy)-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)-17-[(2R)-3-amino-2-hydroxypropoxy]-14-[[2-[[4-(aminomethyl)-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-3-(3-aminopropoxy)-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)-17-[(2R)-3-amino-2-hydroxypropoxy]-14-[[2-[[4-(aminomethyl)-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-3-(3-aminopropoxy)-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)nc(CN)c1C(=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(OC[C@H](O)CN)c2O.

What is the InChIKey of (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-14-[[2-[[4-(aminomethyl)-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-3-(3-aminopropoxy)-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 OUJUARCVFBUPNL-CMGGWZSNSA-N. The full InChI is InChI=1S/C46H59N9O10/c1-24-38(34(21-49)53-41(51-24)27-9-11-29(12-10-27)46(3,4)5)43(60)50-22-37(57)55(6)39-28-18-32(40(58)36(19-28)65-23-30(56)20-48)31-16-26(8-13-35(31)64-15-7-14-47)17-33(45(62)63)54-42(59)25(2)52-44(39)61/h8-13,16,18-19,25,30,33,39,56,58H,7,14-15,17,20-23,47-49H2,1-6H3,(H,50,60)(H,52,61)(H,54,59)(H,62,63)/t25-,30+,33-,39-/m0/s1.

What are the key properties of (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-14-[[2-[[4-(aminomethyl)-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-3-(3-aminopropoxy)-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)-17-[(2R)-3-amino-2-hydroxypropoxy]-14-[[2-[[4-(aminomethyl)-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-3-(3-aminopropoxy)-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 898.03 g/mol, XLogP of 1.57, 15 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-17-[(2R)-3-amino-2-hydroxypropoxy]-14-[[2-[[4-(aminomethyl)-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]acetyl]-methylamino]-3-(3-aminopropoxy)-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 167048406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).