(1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide

C37H53N5O8S — CID 70324070

About (1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide

(1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide (PubChem CID 70324070) has the molecular formula C37H53N5O8S and a molecular weight of 727.92 g/mol. Its IUPAC name is (1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide.

Molecular Properties

• Compound Name: (1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
• PubChem CID: 70324070
• Molecular Formula: C37H53N5O8S
• Molecular Weight: 727.92 g/mol
• Exact Mass: 727.36
• IUPAC Name: (1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
• SMILES: CCCC[C@@H]1NC(=O)OCCCCCCc2cccc3c2CN(C3)C(=O)C[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3CC)N(C2)C1=O
• InChI: InChI=1S/C37H53N5O8S/c1-3-5-14-30-34(45)42-21-24(18-31(42)33(44)39-37(20-27(37)4-2)35(46)40-51(48,49)28-15-16-28)19-32(43)41-22-26-13-10-12-25(29(26)23-41)11-8-6-7-9-17-50-36(47)38-30/h10,12-13,24,27-28,30-31H,3-9,11,14-23H2,1-2H3,(H,38,47)(H,39,44)(H,40,46)/t24-,27+,30-,31-,37+/m0/s1
• InChIKey: QAYQIOGRWOFULK-DPUAEQDJSA-N
• XLogP: 3.43
• TPSA: 171.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.92
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide?

The IUPAC name of (1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide (CID 70324070) is (1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide.

What is the SMILES notation for (1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide?

The canonical SMILES for (1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide is CCCC[C@@H]1NC(=O)OCCCCCCc2cccc3c2CN(C3)C(=O)C[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3CC)N(C2)C1=O.

What is the InChIKey of (1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide?

The InChIKey is QAYQIOGRWOFULK-DPUAEQDJSA-N. The full InChI is InChI=1S/C37H53N5O8S/c1-3-5-14-30-34(45)42-21-24(18-31(42)33(44)39-37(20-27(37)4-2)35(46)40-51(48,49)28-15-16-28)19-32(43)41-22-26-13-10-12-25(29(26)23-41)11-8-6-7-9-17-50-36(47)38-30/h10,12-13,24,27-28,30-31H,3-9,11,14-23H2,1-2H3,(H,38,47)(H,39,44)(H,40,46)/t24-,27+,30-,31-,37+/m0/s1.

What are the key properties of (1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide?

(1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide has a molecular weight of 727.92 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,21S,24S)-21-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-3,19,22-trioxo-18-oxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide is sourced from PubChem (CID 70324070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).