(1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide

C39H52N4O10S — CID 158611664

About (1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide

(1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide (PubChem CID 158611664) has the molecular formula C39H52N4O10S and a molecular weight of 768.93 g/mol. Its IUPAC name is (1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide
• PubChem CID: 158611664
• Molecular Formula: C39H52N4O10S
• Molecular Weight: 768.93 g/mol
• Exact Mass: 768.34
• IUPAC Name: (1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide
• SMILES: CC[C@H]1C[C@@]1(CC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(C/C=C/COc3cccc4c3CN(C4)C(=O)O2)CC1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H52N4O10S/c1-5-25-18-39(25,34(46)41-54(49,50)27-11-12-27)19-30(44)29-17-26-21-43(29)33(45)32(37(2,3)4)40-35(47)52-23-38(14-15-38)13-6-7-16-51-31-10-8-9-24-20-42(22-28(24)31)36(48)53-26/h6-10,25-27,29,32H,5,11-23H2,1-4H3,(H,40,47)(H,41,46)/b7-6+/t25-,26+,29?,32+,39-/m0/s1
• InChIKey: MFBPYPSCZQJCJM-PGDAJPKPSA-N
• XLogP: 4.35
• TPSA: 177.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.93
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
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 (1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

The IUPAC name of (1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide (CID 158611664) is (1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide.

What is the SMILES notation for (1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

The canonical SMILES for (1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide is CC[C@H]1C[C@@]1(CC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(C/C=C/COc3cccc4c3CN(C4)C(=O)O2)CC1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

The InChIKey is MFBPYPSCZQJCJM-PGDAJPKPSA-N. The full InChI is InChI=1S/C39H52N4O10S/c1-5-25-18-39(25,34(46)41-54(49,50)27-11-12-27)19-30(44)29-17-26-21-43(29)33(45)32(37(2,3)4)40-35(47)52-23-38(14-15-38)13-6-7-16-51-31-10-8-9-24-20-42(22-28(24)31)36(48)53-26/h6-10,25-27,29,32H,5,11-23H2,1-4H3,(H,40,47)(H,41,46)/b7-6+/t25-,26+,29?,32+,39-/m0/s1.

What are the key properties of (1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

(1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide has a molecular weight of 768.93 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-[2-[(1R,14E,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,14-tetraene-17,1'-cyclopropane]-25-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide is sourced from PubChem (CID 158611664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).