(8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-17-[(2S)-3-amino-2-hydroxypropoxy]-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 155354175

About (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-17-[(2S)-3-amino-2-hydroxypropoxy]-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)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-17-[(2S)-3-amino-2-hydroxypropoxy]-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 155354175) has the molecular formula C46H59N9O10 and a molecular weight of 898.03 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-17-[(2S)-3-amino-2-hydroxypropoxy]-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)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-17-[(2S)-3-amino-2-hydroxypropoxy]-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: 155354175
• Molecular Formula: C46H59N9O10
• Molecular Weight: 898.03 g/mol
• Exact Mass: 897.44
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-17-[(2S)-3-amino-2-hydroxypropoxy]-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(N)c1C(=O)N[C@@H](C)C(=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/c1-23-36(39(49)54-40(50-23)27-10-12-29(13-11-27)46(4,5)6)42(59)52-25(3)44(61)55(7)37-28-19-32(38(57)35(20-28)65-22-30(56)21-48)31-17-26(9-14-34(31)64-16-8-15-47)18-33(45(62)63)53-41(58)24(2)51-43(37)60/h9-14,17,19-20,24-25,30,33,37,56-57H,8,15-16,18,21-22,47-48H2,1-7H3,(H,51,60)(H,52,59)(H,53,58)(H,62,63)(H2,49,50,54)/t24-,25-,30-,33-,37-/m0/s1
• InChIKey: LMOKMDORNFWTBU-TYAAXKQVSA-N
• XLogP: 2.08
• TPSA: 307.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.03
LogP ≤ 5	2.08
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)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-17-[(2S)-3-amino-2-hydroxypropoxy]-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)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-17-[(2S)-3-amino-2-hydroxypropoxy]-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 155354175) is (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-17-[(2S)-3-amino-2-hydroxypropoxy]-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)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-17-[(2S)-3-amino-2-hydroxypropoxy]-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)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-17-[(2S)-3-amino-2-hydroxypropoxy]-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(N)c1C(=O)N[C@@H](C)C(=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)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-17-[(2S)-3-amino-2-hydroxypropoxy]-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 LMOKMDORNFWTBU-TYAAXKQVSA-N. The full InChI is InChI=1S/C46H59N9O10/c1-23-36(39(49)54-40(50-23)27-10-12-29(13-11-27)46(4,5)6)42(59)52-25(3)44(61)55(7)37-28-19-32(38(57)35(20-28)65-22-30(56)21-48)31-17-26(9-14-34(31)64-16-8-15-47)18-33(45(62)63)53-41(58)24(2)51-43(37)60/h9-14,17,19-20,24-25,30,33,37,56-57H,8,15-16,18,21-22,47-48H2,1-7H3,(H,51,60)(H,52,59)(H,53,58)(H,62,63)(H2,49,50,54)/t24-,25-,30-,33-,37-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-17-[(2S)-3-amino-2-hydroxypropoxy]-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)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-17-[(2S)-3-amino-2-hydroxypropoxy]-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 2.08, 14 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]propanoyl]-methylamino]-17-[(2S)-3-amino-2-hydroxypropoxy]-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 155354175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).