(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide

C41H56N4O9S — CID 45255350

IUPAC(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H56N4O9S/c1-7-29-23-41(29,37(48)44-55(50,51)31-17-18-31)43-35(46)32-24-40(53-6)25-45(32)36(47)34(39(2,3)4)42-38(49)54-19-13-11-9-8-10-12-14-27-20-28-21-30(40)16-15-26(28)22-33(27)52-5/h7,15-16,20-22,29,31-32,34H,1,8-14,17-19,23-25H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t29-,32+,34-,40+,41-/m1/s1
InChIKeyOONRICXKFMZCSN-WCPAEXBBSA-N
MW780.98 g/mol
LogP5.00
Rot. Bonds8

About (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide (PubChem CID 45255350) has the molecular formula C41H56N4O9S and a molecular weight of 780.98 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide.

Molecular Properties

Compound Name(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide
PubChem CID45255350
Molecular FormulaC41H56N4O9S
Molecular Weight780.98 g/mol
Exact Mass780.38
IUPAC Name(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H56N4O9S/c1-7-29-23-41(29,37(48)44-55(50,51)31-17-18-31)43-35(46)32-24-40(53-6)25-45(32)36(47)34(39(2,3)4)42-38(49)54-19-13-11-9-8-10-12-14-27-20-28-21-30(40)16-15-26(28)22-33(27)52-5/h7,15-16,20-22,29,31-32,34H,1,8-14,17-19,23-25H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t29-,32+,34-,40+,41-/m1/s1
InChIKeyOONRICXKFMZCSN-WCPAEXBBSA-N
XLogP5.00
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500780.98
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide?
The IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide (CID 45255350) is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide.
What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide?
The canonical SMILES for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide?
The InChIKey is OONRICXKFMZCSN-WCPAEXBBSA-N. The full InChI is InChI=1S/C41H56N4O9S/c1-7-29-23-41(29,37(48)44-55(50,51)31-17-18-31)43-35(46)32-24-40(53-6)25-45(32)36(47)34(39(2,3)4)42-38(49)54-19-13-11-9-8-10-12-14-27-20-28-21-30(40)16-15-26(28)22-33(27)52-5/h7,15-16,20-22,29,31-32,34H,1,8-14,17-19,23-25H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t29-,32+,34-,40+,41-/m1/s1.
What are the key properties of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide?
(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide has a molecular weight of 780.98 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,20-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[17.5.3.12,5.022,26]octacosa-1(25),19,21,23,26-pentaene-4-carboxamide is sourced from PubChem (CID 45255350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).