(1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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

C37H47N5O9S — CID 45379206

IUPAC(1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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](C1CCCCC1)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H47N5O9S/c1-2-26-19-37(26,34(45)40-52(48,49)28-15-16-28)39-32(43)30-18-27-21-42(30)33(44)31(24-11-5-3-6-12-24)38-35(46)50-17-8-4-7-10-23-13-9-14-25-20-41(22-29(23)25)36(47)51-27/h2,7,9-10,13-14,24,26-28,30-31H,1,3-6,8,11-12,15-22H2,(H,38,46)(H,39,43)(H,40,45)/b10-7+/t26-,27-,30+,31+,37-/m1/s1
InChIKeyAVALZRDMXUZIOG-ZHLGXZNMSA-N
MW737.88 g/mol
LogP3.26
Rot. Bonds7

About (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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 45379206) has the molecular formula C37H47N5O9S and a molecular weight of 737.88 g/mol. Its IUPAC name is (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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 CID45379206
Molecular FormulaC37H47N5O9S
Molecular Weight737.88 g/mol
Exact Mass737.31
IUPAC Name(1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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](C1CCCCC1)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H47N5O9S/c1-2-26-19-37(26,34(45)40-52(48,49)28-15-16-28)39-32(43)30-18-27-21-42(30)33(44)31(24-11-5-3-6-12-24)38-35(46)50-17-8-4-7-10-23-13-9-14-25-20-41(22-29(23)25)36(47)51-27/h2,7,9-10,13-14,24,26-28,30-31H,1,3-6,8,11-12,15-22H2,(H,38,46)(H,39,43)(H,40,45)/b10-7+/t26-,27-,30+,31+,37-/m1/s1
InChIKeyAVALZRDMXUZIOG-ZHLGXZNMSA-N
XLogP3.26
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.88
LogP ≤ 53.26
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)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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

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 (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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 45379206) is (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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](C1CCCCC1)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)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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 AVALZRDMXUZIOG-ZHLGXZNMSA-N. The full InChI is InChI=1S/C37H47N5O9S/c1-2-26-19-37(26,34(45)40-52(48,49)28-15-16-28)39-32(43)30-18-27-21-42(30)33(44)31(24-11-5-3-6-12-24)38-35(46)50-17-8-4-7-10-23-13-9-14-25-20-41(22-29(23)25)36(47)51-27/h2,7,9-10,13-14,24,26-28,30-31H,1,3-6,8,11-12,15-22H2,(H,38,46)(H,39,43)(H,40,45)/b10-7+/t26-,27-,30+,31+,37-/m1/s1.
What are the key properties of (1R,12E,20S,23S)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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 737.88 g/mol, XLogP of 3.26, 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)-20-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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 45379206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).