(8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-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

C47H64N12O14S — CID 155365254

About (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-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-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-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 155365254) has the molecular formula C47H64N12O14S and a molecular weight of 1053.17 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-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-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-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: 155365254
• Molecular Formula: C47H64N12O14S
• Molecular Weight: 1053.17 g/mol
• Exact Mass: 1052.44
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-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(OCCC(C)(C)C)nc2)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/C47H64N12O14S/c1-23-37(40(50)58-41(54-23)26-8-10-36(52-19-26)71-12-11-47(3,4)5)43(64)57-33(20-53-74(51,69)70)45(66)59(6)38-27-15-31(39(62)35(16-27)73-22-29(61)18-49)30-13-25(7-9-34(30)72-21-28(60)17-48)14-32(46(67)68)56-42(63)24(2)55-44(38)65/h7-10,13,15-16,19,24,28-29,32-33,38,53,60-62H,11-12,14,17-18,20-22,48-49H2,1-6H3,(H,55,65)(H,56,63)(H,57,64)(H,67,68)(H2,50,54,58)(H2,51,69,70)/t24-,28+,29+,32-,33-,38-/m0/s1
• InChIKey: OVMNAZIXMHIRSW-KFEKKYISSA-N
• XLogP: -1.26
• TPSA: 422.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.17
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-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-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-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 155365254) is (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-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-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-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-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-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(OCCC(C)(C)C)nc2)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-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-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 OVMNAZIXMHIRSW-KFEKKYISSA-N. The full InChI is InChI=1S/C47H64N12O14S/c1-23-37(40(50)58-41(54-23)26-8-10-36(52-19-26)71-12-11-47(3,4)5)43(64)57-33(20-53-74(51,69)70)45(66)59(6)38-27-15-31(39(62)35(16-27)73-22-29(61)18-49)30-13-25(7-9-34(30)72-21-28(60)17-48)14-32(46(67)68)56-42(63)24(2)55-44(38)65/h7-10,13,15-16,19,24,28-29,32-33,38,53,60-62H,11-12,14,17-18,20-22,48-49H2,1-6H3,(H,55,65)(H,56,63)(H,57,64)(H,67,68)(H2,50,54,58)(H2,51,69,70)/t24-,28+,29+,32-,33-,38-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-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-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-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 1053.17 g/mol, XLogP of -1.26, 20 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-[6-(3,3-dimethylbutoxy)-3-pyridinyl]-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 155365254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).