(8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-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

C47H61F2N11O12S — CID 155354119

About (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-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]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-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 155354119) has the molecular formula C47H61F2N11O12S and a molecular weight of 1042.13 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-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]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-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: 155354119
• Molecular Formula: C47H61F2N11O12S
• Molecular Weight: 1042.13 g/mol
• Exact Mass: 1041.42
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-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](CCNS(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(ccc2OCCCN)C[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C47H61F2N11O12S/c1-23-42(63)57-32(46(67)68)18-24-7-12-33(71-16-6-14-50)29(17-24)30-19-26(20-34(38(30)62)72-22-28(61)21-51)37(44(65)55-23)60(5)45(66)31(13-15-54-73(53,69)70)56-43(64)35-36(39(48)49)58-41(59-40(35)52)25-8-10-27(11-9-25)47(2,3)4/h7-12,17,19-20,23,28,31-32,37,39,54,61-62H,6,13-16,18,21-22,50-51H2,1-5H3,(H,55,65)(H,56,64)(H,57,63)(H,67,68)(H2,52,58,59)(H2,53,69,70)/t23-,28+,31-,32-,37-/m0/s1
• InChIKey: ASYCHHYZERGRSM-GRYHIDBQSA-N
• XLogP: 0.87
• TPSA: 379.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.13
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-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]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-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 155354119) is (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-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]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-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]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-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](CCNS(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(ccc2OCCCN)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]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-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 ASYCHHYZERGRSM-GRYHIDBQSA-N. The full InChI is InChI=1S/C47H61F2N11O12S/c1-23-42(63)57-32(46(67)68)18-24-7-12-33(71-16-6-14-50)29(17-24)30-19-26(20-34(38(30)62)72-22-28(61)21-51)37(44(65)55-23)60(5)45(66)31(13-15-54-73(53,69)70)56-43(64)35-36(39(48)49)58-41(59-40(35)52)25-8-10-27(11-9-25)47(2,3)4/h7-12,17,19-20,23,28,31-32,37,39,54,61-62H,6,13-16,18,21-22,50-51H2,1-5H3,(H,55,65)(H,56,64)(H,57,63)(H,67,68)(H2,52,58,59)(H2,53,69,70)/t23-,28+,31-,32-,37-/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]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-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]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-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 1042.13 g/mol, XLogP of 0.87, 19 rotatable bonds, 11 hydrogen bond donors, and 16 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]-4-(sulfamoylamino)butanoyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-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 155354119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).