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

C47H60N12O13S — CID 170430255

About (8S,11S,14S)-14-[[2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis(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-[[2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis(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 170430255) has the molecular formula C47H60N12O13S and a molecular weight of 1033.13 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis(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-[[2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis(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: 170430255
• Molecular Formula: C47H60N12O13S
• Molecular Weight: 1033.13 g/mol
• Exact Mass: 1032.41
• IUPAC Name: (8S,11S,14S)-14-[[2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis(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)cc2C#N)nc(N)c1C(=O)NC(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(OCC(O)CN)c(c2)-c2cc1cc(OCC(O)CN)c2O
• InChI: InChI=1S/C47H60N12O13S/c1-22-37(40(51)58-41(54-22)30-9-8-27(47(3,4)5)13-26(30)16-48)43(64)57-34(19-53-73(52,69)70)45(66)59(6)38-25-14-32(39(62)36(15-25)72-21-29(61)18-50)31-11-24(7-10-35(31)71-20-28(60)17-49)12-33(46(67)68)56-42(63)23(2)55-44(38)65/h7-11,13-15,23,28-29,33-34,38,53,60-62H,12,17-21,49-50H2,1-6H3,(H,55,65)(H,56,63)(H,57,64)(H,67,68)(H2,51,54,58)(H2,52,69,70)/t23-,28?,29?,33-,34?,38-/m0/s1
• InChIKey: XJVRZSUSZUAVJV-PSZSFFKHSA-N
• XLogP: -1.31
• TPSA: 423.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.13
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis(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-[[2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis(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 170430255) is (8S,11S,14S)-14-[[2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis(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-[[2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis(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-[[2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis(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)cc2C#N)nc(N)c1C(=O)NC(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(OCC(O)CN)c(c2)-c2cc1cc(OCC(O)CN)c2O.

What is the InChIKey of (8S,11S,14S)-14-[[2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis(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 XJVRZSUSZUAVJV-PSZSFFKHSA-N. The full InChI is InChI=1S/C47H60N12O13S/c1-22-37(40(51)58-41(54-22)30-9-8-27(47(3,4)5)13-26(30)16-48)43(64)57-34(19-53-73(52,69)70)45(66)59(6)38-25-14-32(39(62)36(15-25)72-21-29(61)18-50)31-11-24(7-10-35(31)71-20-28(60)17-49)12-33(46(67)68)56-42(63)23(2)55-44(38)65/h7-11,13-15,23,28-29,33-34,38,53,60-62H,12,17-21,49-50H2,1-6H3,(H,55,65)(H,56,63)(H,57,64)(H,67,68)(H2,51,54,58)(H2,52,69,70)/t23-,28?,29?,33-,34?,38-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis(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-[[2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis(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 1033.13 g/mol, XLogP of -1.31, 17 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis(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 170430255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).