(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid

C43H47F3N6O8S2 — CID 135926404

IUPAC(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)Nc1nc(cs1)CCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C41H46N6O6S2.C2HF3O2/c1-4-27-21-41(27,39(50)46-55(51,52)30-15-16-30)45-37(48)34-19-29-22-47(34)38(49)36(24(2)3)44-40-42-28(23-54-40)13-9-8-10-25-14-17-32-31(18-25)35(53-29)20-33(43-32)26-11-6-5-7-12-26;3-2(4,5)1(6)7/h4-7,11-12,14,17-18,20,23-24,27,29-30,34,36H,1,8-10,13,15-16,19,21-22H2,2-3H3,(H,42,44)(H,45,48)(H,46,50);(H,6,7)/t27-,29-,34+,36+,41-;/m1./s1
InChIKeyVOTUWSPKHIIYKQ-MVZSDBSASA-N
MW897.01 g/mol
LogP6.02
Rot. Bonds8

About (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid

(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 135926404) has the molecular formula C43H47F3N6O8S2 and a molecular weight of 897.01 g/mol. Its IUPAC name is (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID135926404
Molecular FormulaC43H47F3N6O8S2
Molecular Weight897.01 g/mol
Exact Mass896.28
IUPAC Name(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)Nc1nc(cs1)CCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C41H46N6O6S2.C2HF3O2/c1-4-27-21-41(27,39(50)46-55(51,52)30-15-16-30)45-37(48)34-19-29-22-47(34)38(49)36(24(2)3)44-40-42-28(23-54-40)13-9-8-10-25-14-17-32-31(18-25)35(53-29)20-33(43-32)26-11-6-5-7-12-26;3-2(4,5)1(6)7/h4-7,11-12,14,17-18,20,23-24,27,29-30,34,36H,1,8-10,13,15-16,19,21-22H2,2-3H3,(H,42,44)(H,45,48)(H,46,50);(H,6,7)/t27-,29-,34+,36+,41-;/m1./s1
InChIKeyVOTUWSPKHIIYKQ-MVZSDBSASA-N
XLogP6.02
TPSA196.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.01
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid (CID 135926404) is (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)Nc1nc(cs1)CCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VOTUWSPKHIIYKQ-MVZSDBSASA-N. The full InChI is InChI=1S/C41H46N6O6S2.C2HF3O2/c1-4-27-21-41(27,39(50)46-55(51,52)30-15-16-30)45-37(48)34-19-29-22-47(34)38(49)36(24(2)3)44-40-42-28(23-54-40)13-9-8-10-25-14-17-32-31(18-25)35(53-29)20-33(43-32)26-11-6-5-7-12-26;3-2(4,5)1(6)7/h4-7,11-12,14,17-18,20,23-24,27,29-30,34,36H,1,8-10,13,15-16,19,21-22H2,2-3H3,(H,42,44)(H,45,48)(H,46,50);(H,6,7)/t27-,29-,34+,36+,41-;/m1./s1.
What are the key properties of (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid?
(3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 897.01 g/mol, XLogP of 6.02, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135926404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).