(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide

C41H56N4O9S — CID 45254919

IUPAC(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-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)OCCC(C)(C)CCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H56N4O9S/c1-9-28-22-41(28,36(48)44-55(50,51)30-14-15-30)43-34(46)31-23-40(53-8)24-45(31)35(47)33(38(2,3)4)42-37(49)54-18-17-39(5,6)16-10-11-26-19-27-20-29(40)13-12-25(27)21-32(26)52-7/h9,12-13,19-21,28,30-31,33H,1,10-11,14-18,22-24H2,2-8H3,(H,42,49)(H,43,46)(H,44,48)/t28-,31+,33-,40+,41-/m1/s1
InChIKeyOAPQTETUQLZKAO-JLOFFHGFSA-N
MW780.98 g/mol
LogP4.85
Rot. Bonds8

About (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide (PubChem CID 45254919) 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]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide.

Molecular Properties

Compound Name(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide
PubChem CID45254919
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]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-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)OCCC(C)(C)CCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H56N4O9S/c1-9-28-22-41(28,36(48)44-55(50,51)30-14-15-30)43-34(46)31-23-40(53-8)24-45(31)35(47)33(38(2,3)4)42-37(49)54-18-17-39(5,6)16-10-11-26-19-27-20-29(40)13-12-25(27)21-32(26)52-7/h9,12-13,19-21,28,30-31,33H,1,10-11,14-18,22-24H2,2-8H3,(H,42,49)(H,43,46)(H,44,48)/t28-,31+,33-,40+,41-/m1/s1
InChIKeyOAPQTETUQLZKAO-JLOFFHGFSA-N
XLogP4.85
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 ≤ 54.85
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]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?
The IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide (CID 45254919) is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide.
What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?
The canonical SMILES for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-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)OCCC(C)(C)CCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?
The InChIKey is OAPQTETUQLZKAO-JLOFFHGFSA-N. The full InChI is InChI=1S/C41H56N4O9S/c1-9-28-22-41(28,36(48)44-55(50,51)30-14-15-30)43-34(46)31-23-40(53-8)24-45(31)35(47)33(38(2,3)4)42-37(49)54-18-17-39(5,6)16-10-11-26-19-27-20-29(40)13-12-25(27)21-32(26)52-7/h9,12-13,19-21,28,30-31,33H,1,10-11,14-18,22-24H2,2-8H3,(H,42,49)(H,43,46)(H,44,48)/t28-,31+,33-,40+,41-/m1/s1.
What are the key properties of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide?
(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide has a molecular weight of 780.98 g/mol, XLogP of 4.85, 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]-2,18-dimethoxy-13,13-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxamide is sourced from PubChem (CID 45254919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).