(3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide

C₃₆H₄₂N₆O₆S₂ — CID 137099354

About (3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide

(3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide (PubChem CID 137099354) has the molecular formula C₃₆H₄₂N₆O₆S₂ and a molecular weight of 718.90 g/mol. Its IUPAC name is (3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide
• PubChem CID: 137099354
• Molecular Formula: C₃₆H₄₂N₆O₆S₂
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.26
• IUPAC Name: (3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@H](C)CC)Nc1nc(cs1)CCC=Cc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H42N6O6S2/c1-4-21(3)30-33(44)42-19-26(17-29(42)31(43)40-36(18-24(36)5-2)34(45)41-50(46,47)27-12-13-27)48-32-28-16-22(10-11-23(28)14-15-37-32)8-6-7-9-25-20-49-35(38-25)39-30/h5-6,8,10-11,14-16,20-21,24,26-27,29-30H,2,4,7,9,12-13,17-19H2,1,3H3,(H,38,39)(H,40,43)(H,41,45)/t21-,24-,26-,29+,30+,36-/m1/s1
• InChIKey: OSBRJPGQZUHKDR-TWSFAMDJSA-N
• XLogP: 4.20
• TPSA: 159.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide (CID 137099354) is (3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@H](C)CC)Nc1nc(cs1)CCC=Cc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide?

The InChIKey is OSBRJPGQZUHKDR-TWSFAMDJSA-N. The full InChI is InChI=1S/C36H42N6O6S2/c1-4-21(3)30-33(44)42-19-26(17-29(42)31(43)40-36(18-24(36)5-2)34(45)41-50(46,47)27-12-13-27)48-32-28-16-22(10-11-23(28)14-15-37-32)8-6-7-9-25-20-49-35(38-25)39-30/h5-6,8,10-11,14-16,20-21,24,26-27,29-30H,2,4,7,9,12-13,17-19H2,1,3H3,(H,38,39)(H,40,43)(H,41,45)/t21-,24-,26-,29+,30+,36-/m1/s1.

What are the key properties of (3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide?

(3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide has a molecular weight of 718.90 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide is sourced from PubChem (CID 137099354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137099354 — identifiers, structure, computed properties (public domain)

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