(18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C77H103N11O17S2 — CID 158764148

About (18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 158764148) has the molecular formula C77H103N11O17S2 and a molecular weight of 1518.86 g/mol. Its IUPAC name is (18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 158764148
• Molecular Formula: C77H103N11O17S2
• Molecular Weight: 1518.86 g/mol
• Exact Mass: 1517.70
• IUPAC Name: (18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(C)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1CC1.Cc1ccc2nc3c(nc2c1)OC1C[C@@H](C(=O)O)N(C1)C(=O)C(C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC3
• InChI: InChI=1S/C39H51N5O8S.C29H38N4O6.C9H14N2O3S/c1-6-24-19-39(24,36(47)43-53(49,50)26-13-14-26)20-31(45)30-18-25-21-44(30)35(46)33(38(3,4)5)42-37(48)52-32-17-23(32)10-8-7-9-11-28-34(51-25)41-29-16-22(2)12-15-27(29)40-28;1-16-10-11-19-21(12-16)31-25-20(30-19)9-7-5-6-8-17-13-23(17)39-28(37)32-24(29(2,3)4)26(34)33-15-18(38-25)14-22(33)27(35)36;1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7/h6,12,15-16,23-26,30,32-33H,1,7-11,13-14,17-21H2,2-5H3,(H,42,48)(H,43,47);10-12,17-18,22-24H,5-9,13-15H2,1-4H3,(H,32,37)(H,35,36);2,6-7H,1,3-5,10H2,(H,11,12)/t23-,24-,25?,30+,32-,33-,39-;17-,18?,22+,23-,24?;6-,9-/m111/s1
• InChIKey: IPAVERSKRPDNRK-FCZUDQNPSA-N
• XLogP: 8.21
• TPSA: 394.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1518.86
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 158764148) is (18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(C)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1CC1.Cc1ccc2nc3c(nc2c1)OC1C[C@@H](C(=O)O)N(C1)C(=O)C(C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC3.

What is the InChIKey of (18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is IPAVERSKRPDNRK-FCZUDQNPSA-N. The full InChI is InChI=1S/C39H51N5O8S.C29H38N4O6.C9H14N2O3S/c1-6-24-19-39(24,36(47)43-53(49,50)26-13-14-26)20-31(45)30-18-25-21-44(30)35(46)33(38(3,4)5)42-37(48)52-32-17-23(32)10-8-7-9-11-28-34(51-25)41-29-16-22(2)12-15-27(29)40-28;1-16-10-11-19-21(12-16)31-25-20(30-19)9-7-5-6-8-17-13-23(17)39-28(37)32-24(29(2,3)4)26(34)33-15-18(38-25)14-22(33)27(35)36;1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7/h6,12,15-16,23-26,30,32-33H,1,7-11,13-14,17-21H2,2-5H3,(H,42,48)(H,43,47);10-12,17-18,22-24H,5-9,13-15H2,1-4H3,(H,32,37)(H,35,36);2,6-7H,1,3-5,10H2,(H,11,12)/t23-,24-,25?,30+,32-,33-,39-;17-,18?,22+,23-,24?;6-,9-/m111/s1.

What are the key properties of (18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 1518.86 g/mol, XLogP of 8.21, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (18R,20R,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-1-[2-[(18R,20R,24S,27S)-24-tert-butyl-7-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 158764148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).