(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide

About (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide

(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide (PubChem CID 90717619) has the molecular formula C37H48N4O8S and a molecular weight of 708.88 g/mol. Its IUPAC name is (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide.

Molecular Properties

Compound Name	(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide
PubChem CID	90717619
Molecular Formula	C37H48N4O8S
Molecular Weight	708.88 g/mol
Exact Mass	708.32
IUPAC Name	(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide
SMILES	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCC=Cc1ccccc1C#CCO2)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C37H48N4O8S/c1-5-27-23-37(27,34(44)40-50(46,47)29-18-19-29)39-32(42)30-22-28-24-41(30)33(43)31(36(2,3)4)38-35(45)49-20-12-8-6-7-9-14-25-15-10-11-16-26(25)17-13-21-48-28/h5,9-11,14-16,27-31H,1,6-8,12,18-24H2,2-4H3,(H,38,45)(H,39,42)(H,40,44)/t27-,28-,30+,31-,37-/m1/s1
InChIKey	IDYYVEAXKREBHP-NSIXKLNLSA-N
XLogP	3.42
TPSA	160.21 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.88
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide?

The IUPAC name of (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide (CID 90717619) is (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide.

What is the SMILES notation for (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide?

The canonical SMILES for (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-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)OCCCCCC=Cc1ccccc1C#CCO2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide?

The InChIKey is IDYYVEAXKREBHP-NSIXKLNLSA-N. The full InChI is InChI=1S/C37H48N4O8S/c1-5-27-23-37(27,34(44)40-50(46,47)29-18-19-29)39-32(42)30-22-28-24-41(30)33(43)31(36(2,3)4)38-35(45)49-20-12-8-6-7-9-14-25-15-10-11-16-26(25)17-13-21-48-28/h5,9-11,14-16,27-31H,1,6-8,12,18-24H2,2-4H3,(H,38,45)(H,39,42)(H,40,44)/t27-,28-,30+,31-,37-/m1/s1.

What are the key properties of (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide?

(1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide has a molecular weight of 708.88 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22S,25S)-22-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-20,23-dioxo-2,19-dioxa-21,24-diazatricyclo[22.2.1.06,11]heptacosa-6,8,10,12-tetraen-4-yne-25-carboxamide is sourced from PubChem (CID 90717619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).