2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetic acid;methyl 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetate

C53H58F6N10O8S2 — CID 163601847

About 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetic acid;methyl 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetate

2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetic acid;methyl 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetate (PubChem CID 163601847) has the molecular formula C53H58F6N10O8S2 and a molecular weight of 1141.23 g/mol. Its IUPAC name is 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetic acid;methyl 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetate.

Molecular Properties

• Compound Name: 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetic acid;methyl 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetate
• PubChem CID: 163601847
• Molecular Formula: C53H58F6N10O8S2
• Molecular Weight: 1141.23 g/mol
• Exact Mass: 1140.38
• IUPAC Name: 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetic acid;methyl 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetate
• SMILES: COC(=O)CNCCN1CCCCCc2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2.O=C(O)CNCCN1CCCCCc2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2
• InChI: InChI=1S/C27H30F3N5O4S.C26H28F3N5O4S/c1-39-25(36)18-31-15-17-35-16-6-2-3-8-19-9-4-5-10-20(19)26-21(27(28,29)30)13-14-22(32-26)34-40(37,38)24-12-7-11-23(35)33-24;27-26(28,29)20-12-13-21-31-25(20)19-9-4-3-8-18(19)7-2-1-5-15-34(16-14-30-17-24(35)36)22-10-6-11-23(32-22)39(37,38)33-21/h4-5,7,9-14,31H,2-3,6,8,15-18H2,1H3,(H,32,34);3-4,6,8-13,30H,1-2,5,7,14-17H2,(H,31,33)(H,35,36)
• InChIKey: GYIFZFTUVMVSDB-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 238.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.23
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetic acid;methyl 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetate?

The IUPAC name of 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetic acid;methyl 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetate (CID 163601847) is 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetic acid;methyl 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetate.

What is the SMILES notation for 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetic acid;methyl 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetate?

The canonical SMILES for 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetic acid;methyl 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetate is COC(=O)CNCCN1CCCCCc2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2.O=C(O)CNCCN1CCCCCc2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2.

What is the InChIKey of 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetic acid;methyl 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetate?

The InChIKey is GYIFZFTUVMVSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4S.C26H28F3N5O4S/c1-39-25(36)18-31-15-17-35-16-6-2-3-8-19-9-4-5-10-20(19)26-21(27(28,29)30)13-14-22(32-26)34-40(37,38)24-12-7-11-23(35)33-24;27-26(28,29)20-12-13-21-31-25(20)19-9-4-3-8-18(19)7-2-1-5-15-34(16-14-30-17-24(35)36)22-10-6-11-23(32-22)39(37,38)33-21/h4-5,7,9-14,31H,2-3,6,8,15-18H2,1H3,(H,32,34);3-4,6,8-13,30H,1-2,5,7,14-17H2,(H,31,33)(H,35,36).

What are the key properties of 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetic acid;methyl 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetate?

2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetic acid;methyl 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetate has a molecular weight of 1141.23 g/mol, XLogP of 8.43, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetic acid;methyl 2-[2-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]ethylamino]acetate is sourced from PubChem (CID 163601847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).