(8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butyl-3-fluoro-2-hydroxyphenyl)-6-methylpyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-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

C47H62FN11O13S — CID 155354121

About (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butyl-3-fluoro-2-hydroxyphenyl)-6-methylpyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-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-butyl-3-fluoro-2-hydroxyphenyl)-6-methylpyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-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 155354121) has the molecular formula C47H62FN11O13S and a molecular weight of 1040.14 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butyl-3-fluoro-2-hydroxyphenyl)-6-methylpyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-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-butyl-3-fluoro-2-hydroxyphenyl)-6-methylpyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-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: 155354121
• Molecular Formula: C47H62FN11O13S
• Molecular Weight: 1040.14 g/mol
• Exact Mass: 1039.42
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butyl-3-fluoro-2-hydroxyphenyl)-6-methylpyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-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)c(F)c2O)nc(N)c1C(=O)N[C@@H](CCNS(N)(=O)=O)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/C47H62FN11O13S/c1-22-35(40(51)58-41(54-22)27-9-10-30(47(3,4)5)36(48)39(27)62)43(64)56-31(12-14-53-73(52,69)70)45(66)59(6)37-25-18-29(38(61)34(19-25)72-21-26(60)20-50)28-16-24(8-11-33(28)71-15-7-13-49)17-32(46(67)68)57-42(63)23(2)55-44(37)65/h8-11,16,18-19,23,26,31-32,37,53,60-62H,7,12-15,17,20-21,49-50H2,1-6H3,(H,55,65)(H,56,64)(H,57,63)(H,67,68)(H2,51,54,58)(H2,52,69,70)/t23-,26+,31-,32-,37-/m0/s1
• InChIKey: ZAZQFYCIUUGPRX-ZUFZKVSXSA-N
• XLogP: 0.09
• TPSA: 400.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.14
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

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-butyl-3-fluoro-2-hydroxyphenyl)-6-methylpyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-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-butyl-3-fluoro-2-hydroxyphenyl)-6-methylpyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-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 155354121) is (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butyl-3-fluoro-2-hydroxyphenyl)-6-methylpyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-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-butyl-3-fluoro-2-hydroxyphenyl)-6-methylpyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-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-butyl-3-fluoro-2-hydroxyphenyl)-6-methylpyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-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)c(F)c2O)nc(N)c1C(=O)N[C@@H](CCNS(N)(=O)=O)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-butyl-3-fluoro-2-hydroxyphenyl)-6-methylpyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-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 ZAZQFYCIUUGPRX-ZUFZKVSXSA-N. The full InChI is InChI=1S/C47H62FN11O13S/c1-22-35(40(51)58-41(54-22)27-9-10-30(47(3,4)5)36(48)39(27)62)43(64)56-31(12-14-53-73(52,69)70)45(66)59(6)37-25-18-29(38(61)34(19-25)72-21-26(60)20-50)28-16-24(8-11-33(28)71-15-7-13-49)17-32(46(67)68)57-42(63)23(2)55-44(37)65/h8-11,16,18-19,23,26,31-32,37,53,60-62H,7,12-15,17,20-21,49-50H2,1-6H3,(H,55,65)(H,56,64)(H,57,63)(H,67,68)(H2,51,54,58)(H2,52,69,70)/t23-,26+,31-,32-,37-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butyl-3-fluoro-2-hydroxyphenyl)-6-methylpyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-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-butyl-3-fluoro-2-hydroxyphenyl)-6-methylpyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-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 1040.14 g/mol, XLogP of 0.09, 18 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butyl-3-fluoro-2-hydroxyphenyl)-6-methylpyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-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 155354121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).