(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5-azatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide;(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5-azatetracyclo[18.3.1.12,5.115,19]hexacosa-1(23),15(25),16,18,20(24),21-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide

C88H117N5O16S2 — CID 158823130

About (1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5-azatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide;(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5-azatetracyclo[18.3.1.12,5.115,19]hexacosa-1(23),15(25),16,18,20(24),21-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide

(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5-azatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide;(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5-azatetracyclo[18.3.1.12,5.115,19]hexacosa-1(23),15(25),16,18,20(24),21-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide (PubChem CID 158823130) has the molecular formula C88H117N5O16S2 and a molecular weight of 1565.06 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5-azatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide;(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5-azatetracyclo[18.3.1.12,5.115,19]hexacosa-1(23),15(25),16,18,20(24),21-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5-azatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide;(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5-azatetracyclo[18.3.1.12,5.115,19]hexacosa-1(23),15(25),16,18,20(24),21-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide
• PubChem CID: 158823130
• Molecular Formula: C88H117N5O16S2
• Molecular Weight: 1565.06 g/mol
• Exact Mass: 1563.79
• IUPAC Name: (1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5-azatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide;(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5-azatetracyclo[18.3.1.12,5.115,19]hexacosa-1(23),15(25),16,18,20(24),21-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide
• SMILES: CO[C@@]12C[C@@H](C(=O)C[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C1)C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)CCCCc1cc(N(C)C)ccc1-c1ccc2cc1.CO[C@@]12C[C@@H](C(=O)C[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C1)C(=O)[C@H](C(C)(C)C)CC(=O)OCCCCc1cccc(c1)-c1cccc2c1
• InChI: InChI=1S/C47H65N3O8S.C41H52N2O8S/c1-44(2,3)37-24-41(52)58-29-45(4,5)22-10-9-11-32-23-34(49(6)7)18-21-36(32)30-14-16-33(17-15-30)47(57-8)26-39(50(28-47)42(37)53)40(51)27-46(25-38(46)31-12-13-31)43(54)48-59(55,56)35-19-20-35;1-39(2,3)32-21-36(45)51-18-6-5-9-26-10-7-11-28(19-26)29-12-8-13-30(20-29)41(50-4)23-34(43(25-41)37(32)46)35(44)24-40(22-33(40)27-14-15-27)38(47)42-52(48,49)31-16-17-31/h14-18,21,23,31,35,37-39H,9-13,19-20,22,24-29H2,1-8H3,(H,48,54);7-8,10-13,19-20,27,31-34H,5-6,9,14-18,21-25H2,1-4H3,(H,42,47)/t37-,38+,39+,46-,47+;32-,33+,34+,40-,41+/m11/s1
• InChIKey: IWCUPQSJJXEIJX-WZWAZOQDSA-N
• XLogP: 12.91
• TPSA: 275.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.06
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5-azatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide;(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5-azatetracyclo[18.3.1.12,5.115,19]hexacosa-1(23),15(25),16,18,20(24),21-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5-azatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide;(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5-azatetracyclo[18.3.1.12,5.115,19]hexacosa-1(23),15(25),16,18,20(24),21-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide (CID 158823130) is (1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5-azatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide;(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5-azatetracyclo[18.3.1.12,5.115,19]hexacosa-1(23),15(25),16,18,20(24),21-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5-azatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide;(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5-azatetracyclo[18.3.1.12,5.115,19]hexacosa-1(23),15(25),16,18,20(24),21-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5-azatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide;(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5-azatetracyclo[18.3.1.12,5.115,19]hexacosa-1(23),15(25),16,18,20(24),21-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide is CO[C@@]12C[C@@H](C(=O)C[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C1)C(=O)[C@H](C(C)(C)C)CC(=O)OCC(C)(C)CCCCc1cc(N(C)C)ccc1-c1ccc2cc1.CO[C@@]12C[C@@H](C(=O)C[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C1)C(=O)[C@H](C(C)(C)C)CC(=O)OCCCCc1cccc(c1)-c1cccc2c1.

What is the InChIKey of (1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5-azatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide;(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5-azatetracyclo[18.3.1.12,5.115,19]hexacosa-1(23),15(25),16,18,20(24),21-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide?

The InChIKey is IWCUPQSJJXEIJX-WZWAZOQDSA-N. The full InChI is InChI=1S/C47H65N3O8S.C41H52N2O8S/c1-44(2,3)37-24-41(52)58-29-45(4,5)22-10-9-11-32-23-34(49(6)7)18-21-36(32)30-14-16-33(17-15-30)47(57-8)26-39(50(28-47)42(37)53)40(51)27-46(25-38(46)31-12-13-31)43(54)48-59(55,56)35-19-20-35;1-39(2,3)32-21-36(45)51-18-6-5-9-26-10-7-11-28(19-26)29-12-8-13-30(20-29)41(50-4)23-34(43(25-41)37(32)46)35(44)24-40(22-33(40)27-14-15-27)38(47)42-52(48,49)31-16-17-31/h14-18,21,23,31,35,37-39H,9-13,19-20,22,24-29H2,1-8H3,(H,48,54);7-8,10-13,19-20,27,31-34H,5-6,9,14-18,21-25H2,1-4H3,(H,42,47)/t37-,38+,39+,46-,47+;32-,33+,34+,40-,41+/m11/s1.

What are the key properties of (1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5-azatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide;(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5-azatetracyclo[18.3.1.12,5.115,19]hexacosa-1(23),15(25),16,18,20(24),21-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide?

(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5-azatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide;(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5-azatetracyclo[18.3.1.12,5.115,19]hexacosa-1(23),15(25),16,18,20(24),21-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide has a molecular weight of 1565.06 g/mol, XLogP of 12.91, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5-azatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide;(1R,2S)-1-[2-[(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5-azatetracyclo[18.3.1.12,5.115,19]hexacosa-1(23),15(25),16,18,20(24),21-hexaen-4-yl]-2-oxoethyl]-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 158823130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).