(1R,25S)-21-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,16,16-trimethyl-23-methylidene-19-oxo-2,18-dioxa-20,24-diazatetracyclo[22.2.1.14,7.06,11]octacosa-6(11),7,9-triene-25-carboxamide

C42H62N4O7S — CID 56962007

About (1R,25S)-21-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,16,16-trimethyl-23-methylidene-19-oxo-2,18-dioxa-20,24-diazatetracyclo[22.2.1.14,7.06,11]octacosa-6(11),7,9-triene-25-carboxamide

(1R,25S)-21-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,16,16-trimethyl-23-methylidene-19-oxo-2,18-dioxa-20,24-diazatetracyclo[22.2.1.14,7.06,11]octacosa-6(11),7,9-triene-25-carboxamide (PubChem CID 56962007) has the molecular formula C42H62N4O7S and a molecular weight of 767.05 g/mol. Its IUPAC name is (1R,25S)-21-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,16,16-trimethyl-23-methylidene-19-oxo-2,18-dioxa-20,24-diazatetracyclo[22.2.1.14,7.06,11]octacosa-6(11),7,9-triene-25-carboxamide.

Molecular Properties

• Compound Name: (1R,25S)-21-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,16,16-trimethyl-23-methylidene-19-oxo-2,18-dioxa-20,24-diazatetracyclo[22.2.1.14,7.06,11]octacosa-6(11),7,9-triene-25-carboxamide
• PubChem CID: 56962007
• Molecular Formula: C42H62N4O7S
• Molecular Weight: 767.05 g/mol
• Exact Mass: 766.43
• IUPAC Name: (1R,25S)-21-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,16,16-trimethyl-23-methylidene-19-oxo-2,18-dioxa-20,24-diazatetracyclo[22.2.1.14,7.06,11]octacosa-6(11),7,9-triene-25-carboxamide
• SMILES: C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=C)CC(C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CC(C3)C(C)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H62N4O7S/c1-9-31-23-42(31,38(48)45-54(50,51)33-16-17-33)44-37(47)35-22-32-24-46(35)26(2)19-36(40(4,5)6)43-39(49)52-25-41(7,8)18-11-10-13-28-14-12-15-29-20-30(21-34(28)29)27(3)53-32/h9,12,14-15,27,30-33,35-36H,1-2,10-11,13,16-25H2,3-8H3,(H,43,49)(H,44,47)(H,45,48)/t27?,30?,31-,32+,35-,36?,42-/m0/s1
• InChIKey: RFBWYSDDYJOORV-KFSGYEJESA-N
• XLogP: 5.72
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.05
LogP ≤ 5	5.72
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,25S)-21-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,16,16-trimethyl-23-methylidene-19-oxo-2,18-dioxa-20,24-diazatetracyclo[22.2.1.14,7.06,11]octacosa-6(11),7,9-triene-25-carboxamide?

The IUPAC name of (1R,25S)-21-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,16,16-trimethyl-23-methylidene-19-oxo-2,18-dioxa-20,24-diazatetracyclo[22.2.1.14,7.06,11]octacosa-6(11),7,9-triene-25-carboxamide (CID 56962007) is (1R,25S)-21-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,16,16-trimethyl-23-methylidene-19-oxo-2,18-dioxa-20,24-diazatetracyclo[22.2.1.14,7.06,11]octacosa-6(11),7,9-triene-25-carboxamide.

What is the SMILES notation for (1R,25S)-21-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,16,16-trimethyl-23-methylidene-19-oxo-2,18-dioxa-20,24-diazatetracyclo[22.2.1.14,7.06,11]octacosa-6(11),7,9-triene-25-carboxamide?

The canonical SMILES for (1R,25S)-21-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,16,16-trimethyl-23-methylidene-19-oxo-2,18-dioxa-20,24-diazatetracyclo[22.2.1.14,7.06,11]octacosa-6(11),7,9-triene-25-carboxamide is C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=C)CC(C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CC(C3)C(C)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,25S)-21-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,16,16-trimethyl-23-methylidene-19-oxo-2,18-dioxa-20,24-diazatetracyclo[22.2.1.14,7.06,11]octacosa-6(11),7,9-triene-25-carboxamide?

The InChIKey is RFBWYSDDYJOORV-KFSGYEJESA-N. The full InChI is InChI=1S/C42H62N4O7S/c1-9-31-23-42(31,38(48)45-54(50,51)33-16-17-33)44-37(47)35-22-32-24-46(35)26(2)19-36(40(4,5)6)43-39(49)52-25-41(7,8)18-11-10-13-28-14-12-15-29-20-30(21-34(28)29)27(3)53-32/h9,12,14-15,27,30-33,35-36H,1-2,10-11,13,16-25H2,3-8H3,(H,43,49)(H,44,47)(H,45,48)/t27?,30?,31-,32+,35-,36?,42-/m0/s1.

What are the key properties of (1R,25S)-21-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,16,16-trimethyl-23-methylidene-19-oxo-2,18-dioxa-20,24-diazatetracyclo[22.2.1.14,7.06,11]octacosa-6(11),7,9-triene-25-carboxamide?

(1R,25S)-21-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,16,16-trimethyl-23-methylidene-19-oxo-2,18-dioxa-20,24-diazatetracyclo[22.2.1.14,7.06,11]octacosa-6(11),7,9-triene-25-carboxamide has a molecular weight of 767.05 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,25S)-21-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,16,16-trimethyl-23-methylidene-19-oxo-2,18-dioxa-20,24-diazatetracyclo[22.2.1.14,7.06,11]octacosa-6(11),7,9-triene-25-carboxamide is sourced from PubChem (CID 56962007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).