(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide

C36H47N5O9S — CID 45379348

IUPAC(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H47N5O9S/c1-5-24-18-36(24,32(44)39-51(47,48)26-14-15-26)38-30(42)28-17-25-20-41(28)31(43)29(35(2,3)4)37-33(45)49-16-9-7-6-8-11-22-12-10-13-23-19-40(21-27(22)23)34(46)50-25/h5,8,10-13,24-26,28-29H,1,6-7,9,14-21H2,2-4H3,(H,37,45)(H,38,42)(H,39,44)/b11-8-/t24-,25-,28+,29-,36-/m1/s1
InChIKeyQFTJRIDGMOYKLO-XVCIEKJPSA-N
MW725.86 g/mol
LogP3.12
Rot. Bonds6

About (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide

(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide (PubChem CID 45379348) has the molecular formula C36H47N5O9S and a molecular weight of 725.86 g/mol. Its IUPAC name is (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide.

Molecular Properties

Compound Name(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide
PubChem CID45379348
Molecular FormulaC36H47N5O9S
Molecular Weight725.86 g/mol
Exact Mass725.31
IUPAC Name(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H47N5O9S/c1-5-24-18-36(24,32(44)39-51(47,48)26-14-15-26)38-30(42)28-17-25-20-41(28)31(43)29(35(2,3)4)37-33(45)49-16-9-7-6-8-11-22-12-10-13-23-19-40(21-27(22)23)34(46)50-25/h5,8,10-13,24-26,28-29H,1,6-7,9,14-21H2,2-4H3,(H,37,45)(H,38,42)(H,39,44)/b11-8-/t24-,25-,28+,29-,36-/m1/s1
InChIKeyQFTJRIDGMOYKLO-XVCIEKJPSA-N
XLogP3.12
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.86
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?
The IUPAC name of (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide (CID 45379348) is (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide.
What is the SMILES notation for (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?
The canonical SMILES for (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?
The InChIKey is QFTJRIDGMOYKLO-XVCIEKJPSA-N. The full InChI is InChI=1S/C36H47N5O9S/c1-5-24-18-36(24,32(44)39-51(47,48)26-14-15-26)38-30(42)28-17-25-20-41(28)31(43)29(35(2,3)4)37-33(45)49-16-9-7-6-8-11-22-12-10-13-23-19-40(21-27(22)23)34(46)50-25/h5,8,10-13,24-26,28-29H,1,6-7,9,14-21H2,2-4H3,(H,37,45)(H,38,42)(H,39,44)/b11-8-/t24-,25-,28+,29-,36-/m1/s1.
What are the key properties of (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide?
(1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide has a molecular weight of 725.86 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12E,21S,24S)-21-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxamide is sourced from PubChem (CID 45379348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).