(8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-chloropyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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

C45H58ClN11O12S — CID 155354180

About (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-chloropyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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-chloropyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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 155354180) has the molecular formula C45H58ClN11O12S and a molecular weight of 1012.54 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]-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-chloropyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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: 155354180
• Molecular Formula: C45H58ClN11O12S
• Molecular Weight: 1012.54 g/mol
• Exact Mass: 1011.37
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-chloropyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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](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(ccc2OCCCN)C[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C45H58ClN11O12S/c1-22-40(60)53-30(44(64)65)16-23-7-12-32(68-14-6-13-47)28(15-23)29-17-25(18-33(36(29)59)69-21-27(58)19-48)35(42(62)52-22)57(5)43(63)31(20-51-70(50,66)67)54-41(61)34-37(46)55-39(56-38(34)49)24-8-10-26(11-9-24)45(2,3)4/h7-12,15,17-18,22,27,30-31,35,51,58-59H,6,13-14,16,19-21,47-48H2,1-5H3,(H,52,62)(H,53,60)(H,54,61)(H,64,65)(H2,49,55,56)(H2,50,66,67)/t22-,27+,30-,31-,35-/m0/s1
• InChIKey: FZAJBYLCOFHARQ-YBTQRSOASA-N
• XLogP: 0.20
• TPSA: 379.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.54
LogP ≤ 5	0.20
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-chloropyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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-chloropyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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 155354180) is (8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butylphenyl)-6-chloropyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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-chloropyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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-chloropyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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](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(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-chloropyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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 FZAJBYLCOFHARQ-YBTQRSOASA-N. The full InChI is InChI=1S/C45H58ClN11O12S/c1-22-40(60)53-30(44(64)65)16-23-7-12-32(68-14-6-13-47)28(15-23)29-17-25(18-33(36(29)59)69-21-27(58)19-48)35(42(62)52-22)57(5)43(63)31(20-51-70(50,66)67)54-41(61)34-37(46)55-39(56-38(34)49)24-8-10-26(11-9-24)45(2,3)4/h7-12,15,17-18,22,27,30-31,35,51,58-59H,6,13-14,16,19-21,47-48H2,1-5H3,(H,52,62)(H,53,60)(H,54,61)(H,64,65)(H2,49,55,56)(H2,50,66,67)/t22-,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]-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-chloropyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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 1012.54 g/mol, XLogP of 0.20, 17 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-chloropyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-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 155354180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).