(1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide

C35H46N6O8S — CID 90920975

About (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide

(1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide (PubChem CID 90920975) has the molecular formula C35H46N6O8S and a molecular weight of 710.85 g/mol. Its IUPAC name is (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide.

Molecular Properties

• Compound Name: (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide
• PubChem CID: 90920975
• Molecular Formula: C35H46N6O8S
• Molecular Weight: 710.85 g/mol
• Exact Mass: 710.31
• IUPAC Name: (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)N(C)CCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H46N6O8S/c1-6-23-17-35(23,31(44)38-50(47,48)25-13-14-25)37-29(42)27-16-24-19-41(27)30(43)28(34(2,3)4)36-32(45)39(5)15-8-7-10-21-11-9-12-22-18-40(20-26(21)22)33(46)49-24/h6-7,9-12,23-25,27-28H,1,8,13-20H2,2-5H3,(H,36,45)(H,37,42)(H,38,44)/t23-,24-,27+,28-,35-/m1/s1
• InChIKey: MXYSMNKUAJKTCN-UPMWSNGQSA-N
• XLogP: 2.25
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.85
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide?

The IUPAC name of (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide (CID 90920975) is (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide.

What is the SMILES notation for (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide?

The canonical SMILES for (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)N(C)CCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide?

The InChIKey is MXYSMNKUAJKTCN-UPMWSNGQSA-N. The full InChI is InChI=1S/C35H46N6O8S/c1-6-23-17-35(23,31(44)38-50(47,48)25-13-14-25)37-29(42)27-16-24-19-41(27)30(43)28(34(2,3)4)36-32(45)39(5)15-8-7-10-21-11-9-12-22-18-40(20-26(21)22)33(46)49-24/h6-7,9-12,23-25,27-28H,1,8,13-20H2,2-5H3,(H,36,45)(H,37,42)(H,38,44)/t23-,24-,27+,28-,35-/m1/s1.

What are the key properties of (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide?

(1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide has a molecular weight of 710.85 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,19S,22S)-19-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-16-methyl-3,17,20-trioxo-2-oxa-4,16,18,21-tetrazatetracyclo[19.2.1.14,7.06,11]pentacosa-6,8,10,12-tetraene-22-carboxamide is sourced from PubChem (CID 90920975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).