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

C46H61N11O13S — CID 155338171

About (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 155338171) has the molecular formula C46H61N11O13S and a molecular weight of 1008.12 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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: 155338171
• Molecular Formula: C46H61N11O13S
• Molecular Weight: 1008.12 g/mol
• Exact Mass: 1007.42
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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](CNS(N)(=O)=O)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc1cc(OC[C@H](O)CN)c2O
• InChI: InChI=1S/C46H61N11O13S/c1-22-36(39(49)56-40(52-22)25-8-10-27(11-9-25)46(3,4)5)42(62)55-33(19-51-71(50,67)68)44(64)57(6)37-26-15-31(38(60)35(16-26)70-21-29(59)18-48)30-13-24(7-12-34(30)69-20-28(58)17-47)14-32(45(65)66)54-41(61)23(2)53-43(37)63/h7-13,15-16,23,28-29,32-33,37,51,58-60H,14,17-21,47-48H2,1-6H3,(H,53,63)(H,54,61)(H,55,62)(H,65,66)(H2,49,52,56)(H2,50,67,68)/t23-,28+,29+,32-,33-,37-/m0/s1
• InChIKey: MWMUFQHFVZYJCC-CPJAVKDOSA-N
• XLogP: -1.18
• TPSA: 400.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.12
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

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]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 155338171) is (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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](CNS(N)(=O)=O)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OC[C@H](O)CN)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]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 MWMUFQHFVZYJCC-CPJAVKDOSA-N. The full InChI is InChI=1S/C46H61N11O13S/c1-22-36(39(49)56-40(52-22)25-8-10-27(11-9-25)46(3,4)5)42(62)55-33(19-51-71(50,67)68)44(64)57(6)37-26-15-31(38(60)35(16-26)70-21-29(59)18-48)30-13-24(7-12-34(30)69-20-28(58)17-47)14-32(45(65)66)54-41(61)23(2)53-43(37)63/h7-13,15-16,23,28-29,32-33,37,51,58-60H,14,17-21,47-48H2,1-6H3,(H,53,63)(H,54,61)(H,55,62)(H,65,66)(H2,49,52,56)(H2,50,67,68)/t23-,28+,29+,32-,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]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 1008.12 g/mol, XLogP of -1.18, 17 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-butylphenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 155338171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).