(2S)-2-[(4-amino-2,5-difluorobenzoyl)-methylamino]propanoic acid;(2R,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

C39H49ClF2N4O10 — CID 145163769

About (2S)-2-[(4-amino-2,5-difluorobenzoyl)-methylamino]propanoic acid;(2R,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

(2S)-2-[(4-amino-2,5-difluorobenzoyl)-methylamino]propanoic acid;(2R,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (PubChem CID 145163769) has the molecular formula C39H49ClF2N4O10 and a molecular weight of 807.29 g/mol. Its IUPAC name is (2S)-2-[(4-amino-2,5-difluorobenzoyl)-methylamino]propanoic acid;(2R,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.

Molecular Properties

• Compound Name: (2S)-2-[(4-amino-2,5-difluorobenzoyl)-methylamino]propanoic acid;(2R,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
• PubChem CID: 145163769
• Molecular Formula: C39H49ClF2N4O10
• Molecular Weight: 807.29 g/mol
• Exact Mass: 806.31
• IUPAC Name: (2S)-2-[(4-amino-2,5-difluorobenzoyl)-methylamino]propanoic acid;(2R,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)OC1[C@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.C[C@@H](C(=O)O)N(C)C(=O)c1cc(F)c(N)cc1F
• InChI: InChI=1S/C28H37ClN2O7.C11H12F2N2O3/c1-16-8-7-9-22(36-6)28(34)15-21(37-26(33)30-28)17(2)25-27(3,38-25)11-10-23(32)31(4)19-13-18(12-16)14-20(35-5)24(19)29;1-5(11(17)18)15(2)10(16)6-3-8(13)9(14)4-7(6)12/h7-9,13-14,17,21-22,25,34H,10-12,15H2,1-6H3,(H,30,33);3-5H,14H2,1-2H3,(H,17,18)/b9-7+,16-8+;/t17-,21?,22-,25?,27+,28+;5-/m10/s1
• InChIKey: JLXQIGIZYPTAIU-RILZKWFTSA-N
• XLogP: 5.24
• TPSA: 193.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.29
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-2,5-difluorobenzoyl)-methylamino]propanoic acid;(2R,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The IUPAC name of (2S)-2-[(4-amino-2,5-difluorobenzoyl)-methylamino]propanoic acid;(2R,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (CID 145163769) is (2S)-2-[(4-amino-2,5-difluorobenzoyl)-methylamino]propanoic acid;(2R,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.

What is the SMILES notation for (2S)-2-[(4-amino-2,5-difluorobenzoyl)-methylamino]propanoic acid;(2R,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The canonical SMILES for (2S)-2-[(4-amino-2,5-difluorobenzoyl)-methylamino]propanoic acid;(2R,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is COc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)OC1[C@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.C[C@@H](C(=O)O)N(C)C(=O)c1cc(F)c(N)cc1F.

What is the InChIKey of (2S)-2-[(4-amino-2,5-difluorobenzoyl)-methylamino]propanoic acid;(2R,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The InChIKey is JLXQIGIZYPTAIU-RILZKWFTSA-N. The full InChI is InChI=1S/C28H37ClN2O7.C11H12F2N2O3/c1-16-8-7-9-22(36-6)28(34)15-21(37-26(33)30-28)17(2)25-27(3,38-25)11-10-23(32)31(4)19-13-18(12-16)14-20(35-5)24(19)29;1-5(11(17)18)15(2)10(16)6-3-8(13)9(14)4-7(6)12/h7-9,13-14,17,21-22,25,34H,10-12,15H2,1-6H3,(H,30,33);3-5H,14H2,1-2H3,(H,17,18)/b9-7+,16-8+;/t17-,21?,22-,25?,27+,28+;5-/m10/s1.

What are the key properties of (2S)-2-[(4-amino-2,5-difluorobenzoyl)-methylamino]propanoic acid;(2R,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

(2S)-2-[(4-amino-2,5-difluorobenzoyl)-methylamino]propanoic acid;(2R,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione has a molecular weight of 807.29 g/mol, XLogP of 5.24, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-amino-2,5-difluorobenzoyl)-methylamino]propanoic acid;(2R,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is sourced from PubChem (CID 145163769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).