(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-pentaene-4-carboxamide

C40H54N4O9S — CID 45255126

IUPAC(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-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)OCCCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H54N4O9S/c1-7-28-22-40(28,36(47)43-54(49,50)30-16-17-30)42-34(45)31-23-39(52-6)24-44(31)35(46)33(38(2,3)4)41-37(48)53-18-12-10-8-9-11-13-26-19-27-20-29(39)15-14-25(27)21-32(26)51-5/h7,14-15,19-21,28,30-31,33H,1,8-13,16-18,22-24H2,2-6H3,(H,41,48)(H,42,45)(H,43,47)/t28-,31+,33-,39+,40-/m1/s1
InChIKeyPBPWQAQNGLEABM-ZRNVCZGZSA-N
MW766.96 g/mol
LogP4.61
Rot. Bonds8

About (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-pentaene-4-carboxamide

(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-pentaene-4-carboxamide (PubChem CID 45255126) has the molecular formula C40H54N4O9S and a molecular weight of 766.96 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-pentaene-4-carboxamide.

Molecular Properties

Compound Name(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-pentaene-4-carboxamide
PubChem CID45255126
Molecular FormulaC40H54N4O9S
Molecular Weight766.96 g/mol
Exact Mass766.36
IUPAC Name(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-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)OCCCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H54N4O9S/c1-7-28-22-40(28,36(47)43-54(49,50)30-16-17-30)42-34(45)31-23-39(52-6)24-44(31)35(46)33(38(2,3)4)41-37(48)53-18-12-10-8-9-11-13-26-19-27-20-29(39)15-14-25(27)21-32(26)51-5/h7,14-15,19-21,28,30-31,33H,1,8-13,16-18,22-24H2,2-6H3,(H,41,48)(H,42,45)(H,43,47)/t28-,31+,33-,39+,40-/m1/s1
InChIKeyPBPWQAQNGLEABM-ZRNVCZGZSA-N
XLogP4.61
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.96
LogP ≤ 54.61
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]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-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]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-pentaene-4-carboxamide?
The IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-pentaene-4-carboxamide (CID 45255126) is (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-pentaene-4-carboxamide.
What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-pentaene-4-carboxamide?
The canonical SMILES for (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-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)OCCCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-pentaene-4-carboxamide?
The InChIKey is PBPWQAQNGLEABM-ZRNVCZGZSA-N. The full InChI is InChI=1S/C40H54N4O9S/c1-7-28-22-40(28,36(47)43-54(49,50)30-16-17-30)42-34(45)31-23-39(52-6)24-44(31)35(46)33(38(2,3)4)41-37(48)53-18-12-10-8-9-11-13-26-19-27-20-29(39)15-14-25(27)21-32(26)51-5/h7,14-15,19-21,28,30-31,33H,1,8-13,16-18,22-24H2,2-6H3,(H,41,48)(H,42,45)(H,43,47)/t28-,31+,33-,39+,40-/m1/s1.
What are the key properties of (2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-pentaene-4-carboxamide?
(2R,4S,7S)-7-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-pentaene-4-carboxamide has a molecular weight of 766.96 g/mol, XLogP of 4.61, 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]-2,19-dimethoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[16.5.3.12,5.021,25]heptacosa-1(24),18,20,22,25-pentaene-4-carboxamide is sourced from PubChem (CID 45255126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).