(8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-chloropyrimidine-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

C45H58ClN11O13S — CID 155365291

About (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-chloropyrimidine-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-chloropyrimidine-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 155365291) has the molecular formula C45H58ClN11O13S and a molecular weight of 1028.54 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-chloropyrimidine-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-chloropyrimidine-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: 155365291
• Molecular Formula: C45H58ClN11O13S
• Molecular Weight: 1028.54 g/mol
• Exact Mass: 1027.36
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-chloropyrimidine-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: C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CNS(N)(=O)=O)NC(=O)c2c(N)nc(-c3ccc(C(C)(C)C)cc3)nc2Cl)c2cc(OC[C@H](O)CN)c(O)c(c2)-c2cc(ccc2OC[C@H](O)CN)C[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C45H58ClN11O13S/c1-21-40(61)53-30(44(65)66)13-22-6-11-32(69-19-26(58)16-47)28(12-22)29-14-24(15-33(36(29)60)70-20-27(59)17-48)35(42(63)52-21)57(5)43(64)31(18-51-71(50,67)68)54-41(62)34-37(46)55-39(56-38(34)49)23-7-9-25(10-8-23)45(2,3)4/h6-12,14-15,21,26-27,30-31,35,51,58-60H,13,16-20,47-48H2,1-5H3,(H,52,63)(H,53,61)(H,54,62)(H,65,66)(H2,49,55,56)(H2,50,67,68)/t21-,26+,27+,30-,31-,35-/m0/s1
• InChIKey: LSOBBGZXXOATNE-KKTQTTGCSA-N
• XLogP: -0.83
• 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	1028.54
LogP ≤ 5	-0.83
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-chloropyrimidine-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-chloropyrimidine-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 155365291) is (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-chloropyrimidine-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-chloropyrimidine-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-chloropyrimidine-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 C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CNS(N)(=O)=O)NC(=O)c2c(N)nc(-c3ccc(C(C)(C)C)cc3)nc2Cl)c2cc(OC[C@H](O)CN)c(O)c(c2)-c2cc(ccc2OC[C@H](O)CN)C[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-chloropyrimidine-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 LSOBBGZXXOATNE-KKTQTTGCSA-N. The full InChI is InChI=1S/C45H58ClN11O13S/c1-21-40(61)53-30(44(65)66)13-22-6-11-32(69-19-26(58)16-47)28(12-22)29-14-24(15-33(36(29)60)70-20-27(59)17-48)35(42(63)52-21)57(5)43(64)31(18-51-71(50,67)68)54-41(62)34-37(46)55-39(56-38(34)49)23-7-9-25(10-8-23)45(2,3)4/h6-12,14-15,21,26-27,30-31,35,51,58-60H,13,16-20,47-48H2,1-5H3,(H,52,63)(H,53,61)(H,54,62)(H,65,66)(H2,49,55,56)(H2,50,67,68)/t21-,26+,27+,30-,31-,35-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-chloropyrimidine-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-chloropyrimidine-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 1028.54 g/mol, XLogP of -0.83, 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-chloropyrimidine-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 155365291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).