(2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide

C33H34FN5O7 — CID 163411940

About (2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide

(2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide (PubChem CID 163411940) has the molecular formula C33H34FN5O7 and a molecular weight of 631.66 g/mol. Its IUPAC name is (2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide
• PubChem CID: 163411940
• Molecular Formula: C33H34FN5O7
• Molecular Weight: 631.66 g/mol
• Exact Mass: 631.24
• IUPAC Name: (2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide
• SMILES: CC(C)C1NC(=O)[C@@H](NC(=O)[C@@H](O)C(C)C)Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4NC2O3)c2oc1nc2-c1nc(CO)co1
• InChI: InChI=1S/C33H34FN5O7/c1-14(2)24-31-39-25(30-35-18(12-40)13-44-30)27(46-31)33-19-11-17(34)6-7-21(19)37-32(33)45-23-8-5-16(9-20(23)33)10-22(28(42)38-24)36-29(43)26(41)15(3)4/h5-9,11,13-15,22,24,26,32,37,40-41H,10,12H2,1-4H3,(H,36,43)(H,38,42)/t22-,24?,26-,32?,33-/m0/s1
• InChIKey: ABFVMKSLZUOUFE-FSJAGDLESA-N
• XLogP: 3.31
• TPSA: 171.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.66
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

The IUPAC name of (2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide (CID 163411940) is (2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide is CC(C)C1NC(=O)[C@@H](NC(=O)[C@@H](O)C(C)C)Cc2ccc3c(c2)[C@@]2(c4cc(F)ccc4NC2O3)c2oc1nc2-c1nc(CO)co1.

What is the InChIKey of (2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

The InChIKey is ABFVMKSLZUOUFE-FSJAGDLESA-N. The full InChI is InChI=1S/C33H34FN5O7/c1-14(2)24-31-39-25(30-35-18(12-40)13-44-30)27(46-31)33-19-11-17(34)6-7-21(19)37-32(33)45-23-8-5-16(9-20(23)33)10-22(28(42)38-24)36-29(43)26(41)15(3)4/h5-9,11,13-15,22,24,26,32,37,40-41H,10,12H2,1-4H3,(H,36,43)(H,38,42)/t22-,24?,26-,32?,33-/m0/s1.

What are the key properties of (2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

(2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide has a molecular weight of 631.66 g/mol, XLogP of 3.31, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S,16S)-4-fluoro-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 163411940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).