(1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide

C40H57N5O10S — CID 90298128

About (1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide

(1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide (PubChem CID 90298128) has the molecular formula C40H57N5O10S and a molecular weight of 799.99 g/mol. Its IUPAC name is (1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide.

Molecular Properties

• Compound Name: (1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide
• PubChem CID: 90298128
• Molecular Formula: C40H57N5O10S
• Molecular Weight: 799.99 g/mol
• Exact Mass: 799.38
• IUPAC Name: (1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide
• SMILES: CC[C@@H](CCC(=O)NS(=O)(=O)C1CC1)CNC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CC/C=C/COc3cccc4c3CN(C4)C(=O)O2)CC1
• InChI: InChI=1S/C40H57N5O10S/c1-5-26(12-15-33(46)43-56(51,52)29-13-14-29)21-41-35(47)31-20-28-23-45(31)36(48)34(39(2,3)4)42-37(49)54-25-40(17-18-40)16-7-6-8-19-53-32-11-9-10-27-22-44(24-30(27)32)38(50)55-28/h6,8-11,26,28-29,31,34H,5,7,12-25H2,1-4H3,(H,41,47)(H,42,49)(H,43,46)/b8-6+/t26-,28+,31?,34+/m0/s1
• InChIKey: ANWNIZPHONIGLY-BKEIXROPSA-N
• XLogP: 4.29
• TPSA: 189.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	799.99
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide?

The IUPAC name of (1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide (CID 90298128) is (1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide.

What is the SMILES notation for (1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide?

The canonical SMILES for (1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide is CC[C@@H](CCC(=O)NS(=O)(=O)C1CC1)CNC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CC/C=C/COc3cccc4c3CN(C4)C(=O)O2)CC1.

What is the InChIKey of (1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide?

The InChIKey is ANWNIZPHONIGLY-BKEIXROPSA-N. The full InChI is InChI=1S/C40H57N5O10S/c1-5-26(12-15-33(46)43-56(51,52)29-13-14-29)21-41-35(47)31-20-28-23-45(31)36(48)34(39(2,3)4)42-37(49)54-25-40(17-18-40)16-7-6-8-19-53-32-11-9-10-27-22-44(24-30(27)32)38(50)55-28/h6,8-11,26,28-29,31,34H,5,7,12-25H2,1-4H3,(H,41,47)(H,42,49)(H,43,46)/b8-6+/t26-,28+,31?,34+/m0/s1.

What are the key properties of (1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide?

(1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide has a molecular weight of 799.99 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,14E,23S)-23-tert-butyl-N-[(2S)-5-(cyclopropylsulfonylamino)-2-ethyl-5-oxopentyl]-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-18,1'-cyclopropane]-26-carboxamide is sourced from PubChem (CID 90298128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).