(1R,12E,20S,23S)-20-cyclopentyl-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

C36H45N5O9S — CID 45379208

IUPAC(1R,12E,20S,23S)-20-cyclopentyl-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](C1CCCC1)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H45N5O9S/c1-2-25-18-36(25,33(44)39-51(47,48)27-14-15-27)38-31(42)29-17-26-20-41(29)32(43)30(23-10-5-6-11-23)37-34(45)49-16-7-3-4-9-22-12-8-13-24-19-40(21-28(22)24)35(46)50-26/h2,4,8-9,12-13,23,25-27,29-30H,1,3,5-7,10-11,14-21H2,(H,37,45)(H,38,42)(H,39,44)/b9-4+/t25-,26-,29+,30+,36-/m1/s1
InChIKeyOBOBQSFOTGEKKW-UVYDWNHPSA-N
MW723.85 g/mol
LogP2.87
Rot. Bonds7

About (1R,12E,20S,23S)-20-cyclopentyl-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-cyclopentyl-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 45379208) has the molecular formula C36H45N5O9S and a molecular weight of 723.85 g/mol. Its IUPAC name is (1R,12E,20S,23S)-20-cyclopentyl-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-cyclopentyl-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 CID45379208
Molecular FormulaC36H45N5O9S
Molecular Weight723.85 g/mol
Exact Mass723.29
IUPAC Name(1R,12E,20S,23S)-20-cyclopentyl-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](C1CCCC1)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H45N5O9S/c1-2-25-18-36(25,33(44)39-51(47,48)27-14-15-27)38-31(42)29-17-26-20-41(29)32(43)30(23-10-5-6-11-23)37-34(45)49-16-7-3-4-9-22-12-8-13-24-19-40(21-28(22)24)35(46)50-26/h2,4,8-9,12-13,23,25-27,29-30H,1,3,5-7,10-11,14-21H2,(H,37,45)(H,38,42)(H,39,44)/b9-4+/t25-,26-,29+,30+,36-/m1/s1
InChIKeyOBOBQSFOTGEKKW-UVYDWNHPSA-N
XLogP2.87
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.85
LogP ≤ 52.87
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-cyclopentyl-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

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Frequently Asked Questions

What is the IUPAC name of (1R,12E,20S,23S)-20-cyclopentyl-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-cyclopentyl-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 45379208) is (1R,12E,20S,23S)-20-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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](C1CCCC1)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-cyclopentyl-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 OBOBQSFOTGEKKW-UVYDWNHPSA-N. The full InChI is InChI=1S/C36H45N5O9S/c1-2-25-18-36(25,33(44)39-51(47,48)27-14-15-27)38-31(42)29-17-26-20-41(29)32(43)30(23-10-5-6-11-23)37-34(45)49-16-7-3-4-9-22-12-8-13-24-19-40(21-28(22)24)35(46)50-26/h2,4,8-9,12-13,23,25-27,29-30H,1,3,5-7,10-11,14-21H2,(H,37,45)(H,38,42)(H,39,44)/b9-4+/t25-,26-,29+,30+,36-/m1/s1.
What are the key properties of (1R,12E,20S,23S)-20-cyclopentyl-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-cyclopentyl-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 723.85 g/mol, XLogP of 2.87, 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-cyclopentyl-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 45379208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).