(1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide

C34H47N5O9S — CID 68589786

IUPAC(1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCCCc1ccccc1NC(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C34H47N5O9S/c1-3-5-14-27-30(41)39-21-24(19-28(39)29(40)37-34(20-23(34)4-2)31(42)38-49(45,46)25-16-17-25)48-33(44)35-26-15-10-9-13-22(26)12-8-6-7-11-18-47-32(43)36-27/h4,9-10,13,15,23-25,27-28H,2-3,5-8,11-12,14,16-21H2,1H3,(H,35,44)(H,36,43)(H,37,40)(H,38,42)/t23-,24-,27+,28+,34-/m1/s1
InChIKeyGOMYLKYGGHDEHD-BSYYJXDISA-N
MW701.84 g/mol
LogP3.28
Rot. Bonds9

About (1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide

(1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide (PubChem CID 68589786) has the molecular formula C34H47N5O9S and a molecular weight of 701.84 g/mol. Its IUPAC name is (1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide.

Molecular Properties

Compound Name(1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide
PubChem CID68589786
Molecular FormulaC34H47N5O9S
Molecular Weight701.84 g/mol
Exact Mass701.31
IUPAC Name(1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCCCc1ccccc1NC(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C34H47N5O9S/c1-3-5-14-27-30(41)39-21-24(19-28(39)29(40)37-34(20-23(34)4-2)31(42)38-49(45,46)25-16-17-25)48-33(44)35-26-15-10-9-13-22(26)12-8-6-7-11-18-47-32(43)36-27/h4,9-10,13,15,23-25,27-28H,2-3,5-8,11-12,14,16-21H2,1H3,(H,35,44)(H,36,43)(H,37,40)(H,38,42)/t23-,24-,27+,28+,34-/m1/s1
InChIKeyGOMYLKYGGHDEHD-BSYYJXDISA-N
XLogP3.28
TPSA189.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.84
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide?
The IUPAC name of (1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide (CID 68589786) is (1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide.
What is the SMILES notation for (1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide?
The canonical SMILES for (1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCCCCCc1ccccc1NC(=O)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide?
The InChIKey is GOMYLKYGGHDEHD-BSYYJXDISA-N. The full InChI is InChI=1S/C34H47N5O9S/c1-3-5-14-27-30(41)39-21-24(19-28(39)29(40)37-34(20-23(34)4-2)31(42)38-49(45,46)25-16-17-25)48-33(44)35-26-15-10-9-13-22(26)12-8-6-7-11-18-47-32(43)36-27/h4,9-10,13,15,23-25,27-28H,2-3,5-8,11-12,14,16-21H2,1H3,(H,35,44)(H,36,43)(H,37,40)(H,38,42)/t23-,24-,27+,28+,34-/m1/s1.
What are the key properties of (1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide?
(1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide has a molecular weight of 701.84 g/mol, XLogP of 3.28, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.05,10]pentacosa-5,7,9-triene-23-carboxamide is sourced from PubChem (CID 68589786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).