(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide

C38H49N5O9S — CID 45379207

IUPAC(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H49N5O9S/c1-3-26-20-38(26,34(46)41-53(49,50)28-14-15-28)40-32(44)30-19-27-22-43(30)33(45)31(37(2)16-7-5-8-17-37)39-35(47)51-18-9-4-6-11-24-12-10-13-25-21-42(23-29(24)25)36(48)52-27/h3,6,10-13,26-28,30-31H,1,4-5,7-9,14-23H2,2H3,(H,39,47)(H,40,44)(H,41,46)/b11-6+/t26-,27-,30+,31-,38-/m1/s1
InChIKeyHPJOFQGSNHYFIY-HCLWXFEISA-N
MW751.90 g/mol
LogP3.65
Rot. Bonds7

About (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide

(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide (PubChem CID 45379207) has the molecular formula C38H49N5O9S and a molecular weight of 751.90 g/mol. Its IUPAC name is (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide.

Molecular Properties

Compound Name(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
PubChem CID45379207
Molecular FormulaC38H49N5O9S
Molecular Weight751.90 g/mol
Exact Mass751.33
IUPAC Name(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H49N5O9S/c1-3-26-20-38(26,34(46)41-53(49,50)28-14-15-28)40-32(44)30-19-27-22-43(30)33(45)31(37(2)16-7-5-8-17-37)39-35(47)51-18-9-4-6-11-24-12-10-13-25-21-42(23-29(24)25)36(48)52-27/h3,6,10-13,26-28,30-31H,1,4-5,7-9,14-23H2,2H3,(H,39,47)(H,40,44)(H,41,46)/b11-6+/t26-,27-,30+,31-,38-/m1/s1
InChIKeyHPJOFQGSNHYFIY-HCLWXFEISA-N
XLogP3.65
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.90
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?
The IUPAC name of (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide (CID 45379207) is (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide.
What is the SMILES notation for (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?
The canonical SMILES for (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?
The InChIKey is HPJOFQGSNHYFIY-HCLWXFEISA-N. The full InChI is InChI=1S/C38H49N5O9S/c1-3-26-20-38(26,34(46)41-53(49,50)28-14-15-28)40-32(44)30-19-27-22-43(30)33(45)31(37(2)16-7-5-8-17-37)39-35(47)51-18-9-4-6-11-24-12-10-13-25-21-42(23-29(24)25)36(48)52-27/h3,6,10-13,26-28,30-31H,1,4-5,7-9,14-23H2,2H3,(H,39,47)(H,40,44)(H,41,46)/b11-6+/t26-,27-,30+,31-,38-/m1/s1.
What are the key properties of (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide?
(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide has a molecular weight of 751.90 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20-(1-methylcyclohexyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide is sourced from PubChem (CID 45379207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).