(1R,2S)-1-[2-[(3S,8S)-8-tert-butyl-21-ethyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide

C41H57N3O8S — CID 58128066

About (1R,2S)-1-[2-[(3S,8S)-8-tert-butyl-21-ethyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide

(1R,2S)-1-[2-[(3S,8S)-8-tert-butyl-21-ethyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide (PubChem CID 58128066) has the molecular formula C41H57N3O8S and a molecular weight of 751.99 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(3S,8S)-8-tert-butyl-21-ethyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-1-[2-[(3S,8S)-8-tert-butyl-21-ethyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide
• PubChem CID: 58128066
• Molecular Formula: C41H57N3O8S
• Molecular Weight: 751.99 g/mol
• Exact Mass: 751.39
• IUPAC Name: (1R,2S)-1-[2-[(3S,8S)-8-tert-butyl-21-ethyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide
• SMILES: CCc1cnc2c3cc(ccc13)CCCC(C)(C)COC(=O)C[C@@H](C(C)(C)C)C(=O)N1C[C@H](CC1C(=O)C[C@]1(C(=O)NS(=O)(=O)C3CC3)C[C@@H]1CC)O2
• InChI: InChI=1S/C41H57N3O8S/c1-8-26-22-42-36-31-17-25(12-15-30(26)31)11-10-16-40(6,7)24-51-35(46)19-32(39(3,4)5)37(47)44-23-28(52-36)18-33(44)34(45)21-41(20-27(41)9-2)38(48)43-53(49,50)29-13-14-29/h12,15,17,22,27-29,32-33H,8-11,13-14,16,18-21,23-24H2,1-7H3,(H,43,48)/t27-,28-,32+,33?,41+/m0/s1
• InChIKey: QPFVQQYPTCKDEX-JBDZMZNYSA-N
• XLogP: 6.09
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.99
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[2-[(3S,8S)-8-tert-butyl-21-ethyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S)-1-[2-[(3S,8S)-8-tert-butyl-21-ethyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide (CID 58128066) is (1R,2S)-1-[2-[(3S,8S)-8-tert-butyl-21-ethyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S)-1-[2-[(3S,8S)-8-tert-butyl-21-ethyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S)-1-[2-[(3S,8S)-8-tert-butyl-21-ethyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide is CCc1cnc2c3cc(ccc13)CCCC(C)(C)COC(=O)C[C@@H](C(C)(C)C)C(=O)N1C[C@H](CC1C(=O)C[C@]1(C(=O)NS(=O)(=O)C3CC3)C[C@@H]1CC)O2.

What is the InChIKey of (1R,2S)-1-[2-[(3S,8S)-8-tert-butyl-21-ethyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

The InChIKey is QPFVQQYPTCKDEX-JBDZMZNYSA-N. The full InChI is InChI=1S/C41H57N3O8S/c1-8-26-22-42-36-31-17-25(12-15-30(26)31)11-10-16-40(6,7)24-51-35(46)19-32(39(3,4)5)37(47)44-23-28(52-36)18-33(44)34(45)21-41(20-27(41)9-2)38(48)43-53(49,50)29-13-14-29/h12,15,17,22,27-29,32-33H,8-11,13-14,16,18-21,23-24H2,1-7H3,(H,43,48)/t27-,28-,32+,33?,41+/m0/s1.

What are the key properties of (1R,2S)-1-[2-[(3S,8S)-8-tert-butyl-21-ethyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

(1R,2S)-1-[2-[(3S,8S)-8-tert-butyl-21-ethyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide has a molecular weight of 751.99 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[2-[(3S,8S)-8-tert-butyl-21-ethyl-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide is sourced from PubChem (CID 58128066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).