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

C46H59F2N11O13S — CID 155338291

About (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-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-(difluoromethyl)pyrimidine-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 155338291) has the molecular formula C46H59F2N11O13S and a molecular weight of 1044.10 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-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-(difluoromethyl)pyrimidine-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: 155338291
• Molecular Formula: C46H59F2N11O13S
• Molecular Weight: 1044.10 g/mol
• Exact Mass: 1043.40
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-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)nc2C(F)F)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/C46H59F2N11O13S/c1-21-41(63)55-30(45(67)68)13-22-6-11-32(71-19-26(60)16-49)28(12-22)29-14-24(15-33(37(29)62)72-20-27(61)17-50)36(43(65)54-21)59(5)44(66)31(18-53-73(52,69)70)56-42(64)34-35(38(47)48)57-40(58-39(34)51)23-7-9-25(10-8-23)46(2,3)4/h6-12,14-15,21,26-27,30-31,36,38,53,60-62H,13,16-20,49-50H2,1-5H3,(H,54,65)(H,55,63)(H,56,64)(H,67,68)(H2,51,57,58)(H2,52,69,70)/t21-,26+,27+,30-,31-,36-/m0/s1
• InChIKey: NFLQTCMHLQXEGE-QMSRZUGYSA-N
• XLogP: -0.55
• 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	1044.10
LogP ≤ 5	-0.55
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-(difluoromethyl)pyrimidine-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-(difluoromethyl)pyrimidine-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 155338291) is (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-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-(difluoromethyl)pyrimidine-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-(difluoromethyl)pyrimidine-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)nc2C(F)F)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-(difluoromethyl)pyrimidine-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 NFLQTCMHLQXEGE-QMSRZUGYSA-N. The full InChI is InChI=1S/C46H59F2N11O13S/c1-21-41(63)55-30(45(67)68)13-22-6-11-32(71-19-26(60)16-49)28(12-22)29-14-24(15-33(37(29)62)72-20-27(61)17-50)36(43(65)54-21)59(5)44(66)31(18-53-73(52,69)70)56-42(64)34-35(38(47)48)57-40(58-39(34)51)23-7-9-25(10-8-23)46(2,3)4/h6-12,14-15,21,26-27,30-31,36,38,53,60-62H,13,16-20,49-50H2,1-5H3,(H,54,65)(H,55,63)(H,56,64)(H,67,68)(H2,51,57,58)(H2,52,69,70)/t21-,26+,27+,30-,31-,36-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-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-(difluoromethyl)pyrimidine-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 1044.10 g/mol, XLogP of -0.55, 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-butylphenyl)-6-(difluoromethyl)pyrimidine-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 155338291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).