(2S)-N-[(9R,16S,19S)-22-[4-(1,3-dioxolan-2-yl)-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide

C35H37N5O8 — CID 70673714

About (2S)-N-[(9R,16S,19S)-22-[4-(1,3-dioxolan-2-yl)-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide

(2S)-N-[(9R,16S,19S)-22-[4-(1,3-dioxolan-2-yl)-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide (PubChem CID 70673714) has the molecular formula C35H37N5O8 and a molecular weight of 655.71 g/mol. Its IUPAC name is (2S)-N-[(9R,16S,19S)-22-[4-(1,3-dioxolan-2-yl)-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(9R,16S,19S)-22-[4-(1,3-dioxolan-2-yl)-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide
• PubChem CID: 70673714
• Molecular Formula: C35H37N5O8
• Molecular Weight: 655.71 g/mol
• Exact Mass: 655.26
• IUPAC Name: (2S)-N-[(9R,16S,19S)-22-[4-(1,3-dioxolan-2-yl)-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide
• SMILES: CC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@@H]2O3)c2oc(nc2-c2nc(C3OCCO3)co2)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C35H37N5O8/c1-16(2)25-32-40-26(31-37-23(15-46-31)33-44-11-12-45-33)28(48-32)35-19-7-5-6-8-21(19)38-34(35)47-24-10-9-18(13-20(24)35)14-22(29(42)39-25)36-30(43)27(41)17(3)4/h5-10,13,15-17,22,25,27,33-34,38,41H,11-12,14H2,1-4H3,(H,36,43)(H,39,42)/t22-,25-,27-,34+,35?/m0/s1
• InChIKey: GKBGRXKGADDLOY-KLVIZHTLSA-N
• XLogP: 3.72
• TPSA: 170.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.71
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(9R,16S,19S)-22-[4-(1,3-dioxolan-2-yl)-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

The IUPAC name of (2S)-N-[(9R,16S,19S)-22-[4-(1,3-dioxolan-2-yl)-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide (CID 70673714) is (2S)-N-[(9R,16S,19S)-22-[4-(1,3-dioxolan-2-yl)-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(9R,16S,19S)-22-[4-(1,3-dioxolan-2-yl)-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(9R,16S,19S)-22-[4-(1,3-dioxolan-2-yl)-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide is CC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@@H]2O3)c2oc(nc2-c2nc(C3OCCO3)co2)[C@H](C(C)C)NC1=O.

What is the InChIKey of (2S)-N-[(9R,16S,19S)-22-[4-(1,3-dioxolan-2-yl)-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

The InChIKey is GKBGRXKGADDLOY-KLVIZHTLSA-N. The full InChI is InChI=1S/C35H37N5O8/c1-16(2)25-32-40-26(31-37-23(15-46-31)33-44-11-12-45-33)28(48-32)35-19-7-5-6-8-21(19)38-34(35)47-24-10-9-18(13-20(24)35)14-22(29(42)39-25)36-30(43)27(41)17(3)4/h5-10,13,15-17,22,25,27,33-34,38,41H,11-12,14H2,1-4H3,(H,36,43)(H,39,42)/t22-,25-,27-,34+,35?/m0/s1.

What are the key properties of (2S)-N-[(9R,16S,19S)-22-[4-(1,3-dioxolan-2-yl)-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide?

(2S)-N-[(9R,16S,19S)-22-[4-(1,3-dioxolan-2-yl)-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide has a molecular weight of 655.71 g/mol, XLogP of 3.72, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(9R,16S,19S)-22-[4-(1,3-dioxolan-2-yl)-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-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 70673714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).