N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide

C78H72N4O10S2 — CID 167320145

About N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide

N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide (PubChem CID 167320145) has the molecular formula C78H72N4O10S2 and a molecular weight of 1289.59 g/mol. Its IUPAC name is N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide
• PubChem CID: 167320145
• Molecular Formula: C78H72N4O10S2
• Molecular Weight: 1289.59 g/mol
• Exact Mass: 1288.47
• IUPAC Name: N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide
• SMILES: CCCNC(=O)C(c1cccs1)N1C(=O)c2cc(Oc3cccc(C(C)C)c3)c3c4c(Oc5cccc(C(C)C)c5)cc5c6c(cc(Oc7cccc(C(C)C)c7)c(c7c(Oc8cccc(C(C)C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)NCCC)c1cccs1)C5=O
• InChI: InChI=1S/C78H72N4O10S2/c1-11-29-79-73(83)71(61-27-17-31-93-61)81-75(85)53-37-57(89-49-23-13-19-45(33-49)41(3)4)65-67-59(91-51-25-15-21-47(35-51)43(7)8)39-55-64-56(78(88)82(77(55)87)72(62-28-18-32-94-62)74(84)80-30-12-2)40-60(92-52-26-16-22-48(36-52)44(9)10)68(70(64)67)66-58(38-54(76(81)86)63(53)69(65)66)90-50-24-14-20-46(34-50)42(5)6/h13-28,31-44,71-72H,11-12,29-30H2,1-10H3,(H,79,83)(H,80,84)
• InChIKey: VASYEDILNBMJHN-UHFFFAOYSA-N
• XLogP: 19.25
• TPSA: 169.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.59
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide (CID 167320145) is N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide is CCCNC(=O)C(c1cccs1)N1C(=O)c2cc(Oc3cccc(C(C)C)c3)c3c4c(Oc5cccc(C(C)C)c5)cc5c6c(cc(Oc7cccc(C(C)C)c7)c(c7c(Oc8cccc(C(C)C)c8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)NCCC)c1cccs1)C5=O.

What is the InChIKey of N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide?

The InChIKey is VASYEDILNBMJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H72N4O10S2/c1-11-29-79-73(83)71(61-27-17-31-93-61)81-75(85)53-37-57(89-49-23-13-19-45(33-49)41(3)4)65-67-59(91-51-25-15-21-47(35-51)43(7)8)39-55-64-56(78(88)82(77(55)87)72(62-28-18-32-94-62)74(84)80-30-12-2)40-60(92-52-26-16-22-48(36-52)44(9)10)68(70(64)67)66-58(38-54(76(81)86)63(53)69(65)66)90-50-24-14-20-46(34-50)42(5)6/h13-28,31-44,71-72H,11-12,29-30H2,1-10H3,(H,79,83)(H,80,84).

What are the key properties of N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide?

N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide has a molecular weight of 1289.59 g/mol, XLogP of 19.25, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-propyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(propylamino)-1-thiophen-2-ylethyl]-11,14,22,26-tetrakis(3-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 167320145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).