(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide

C78H106N8O19S2 — CID 158478586

About (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide (PubChem CID 158478586) has the molecular formula C78H106N8O19S2 and a molecular weight of 1523.88 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide
• PubChem CID: 158478586
• Molecular Formula: C78H106N8O19S2
• Molecular Weight: 1523.88 g/mol
• Exact Mass: 1522.70
• IUPAC Name: (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide
• SMILES: COc1ccc2ccc3cc2c1CCCCCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1.COc1ccc2ccc3cc2c1CCCCCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)O.N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
• InChI: InChI=1S/C39H52N4O9S.C29H38N2O7.C10H16N2O3S/c1-37(2,3)32-34(45)43-22-38(51-5,21-30(43)33(44)41-39(20-29(39)24-10-11-24)35(46)42-53(48,49)26-15-16-26)25-14-12-23-13-17-31(50-4)27(28(23)19-25)9-7-6-8-18-52-36(47)40-32;1-28(2,3)24-25(32)31-17-29(37-5,16-22(31)26(33)34)19-12-10-18-11-13-23(36-4)20(21(18)15-19)9-7-6-8-14-38-27(35)30-24;11-10(5-8(10)6-1-2-6)9(13)12-16(14,15)7-3-4-7/h12-14,17,19,24,26,29-30,32H,6-11,15-16,18,20-22H2,1-5H3,(H,40,47)(H,41,44)(H,42,46);10-13,15,22,24H,6-9,14,16-17H2,1-5H3,(H,30,35)(H,33,34);6-8H,1-5,11H2,(H,12,13)/t29-,30-,32+,38-,39+;22-,24+,29-;8-,10+/m000/s1
• InChIKey: HHFYIMUVAHZSIW-LEKPBGDVSA-N
• XLogP: 8.02
• TPSA: 373.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1523.88
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide?

The IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide (CID 158478586) is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide?

The canonical SMILES for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide is COc1ccc2ccc3cc2c1CCCCCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1.COc1ccc2ccc3cc2c1CCCCCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)O.N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1.

What is the InChIKey of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide?

The InChIKey is HHFYIMUVAHZSIW-LEKPBGDVSA-N. The full InChI is InChI=1S/C39H52N4O9S.C29H38N2O7.C10H16N2O3S/c1-37(2,3)32-34(45)43-22-38(51-5,21-30(43)33(44)41-39(20-29(39)24-10-11-24)35(46)42-53(48,49)26-15-16-26)25-14-12-23-13-17-31(50-4)27(28(23)19-25)9-7-6-8-18-52-36(47)40-32;1-28(2,3)24-25(32)31-17-29(37-5,16-22(31)26(33)34)19-12-10-18-11-13-23(36-4)20(21(18)15-19)9-7-6-8-14-38-27(35)30-24;11-10(5-8(10)6-1-2-6)9(13)12-16(14,15)7-3-4-7/h12-14,17,19,24,26,29-30,32H,6-11,15-16,18,20-22H2,1-5H3,(H,40,47)(H,41,44)(H,42,46);10-13,15,22,24H,6-9,14,16-17H2,1-5H3,(H,30,35)(H,33,34);6-8H,1-5,11H2,(H,12,13)/t29-,30-,32+,38-,39+;22-,24+,29-;8-,10+/m000/s1.

What are the key properties of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide?

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide has a molecular weight of 1523.88 g/mol, XLogP of 8.02, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2,17-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[14.6.2.12,5.020,24]pentacosa-1(23),16,18,20(24),21-pentaene-4-carboxylic acid;trans-(1R,2S)-1-amino-2-cyclopropyl-N-cyclopropylsulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 158478586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).