(2S)-N-[(16S,19S)-22-(4-formyl-5-methyl-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-3,3-dimethylbutanamide

C35H37N5O7 — CID 89129739

About (2S)-N-[(16S,19S)-22-(4-formyl-5-methyl-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-3,3-dimethylbutanamide

(2S)-N-[(16S,19S)-22-(4-formyl-5-methyl-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-3,3-dimethylbutanamide (PubChem CID 89129739) has the molecular formula C35H37N5O7 and a molecular weight of 639.71 g/mol. Its IUPAC name is (2S)-N-[(16S,19S)-22-(4-formyl-5-methyl-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-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(16S,19S)-22-(4-formyl-5-methyl-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-3,3-dimethylbutanamide
• PubChem CID: 89129739
• Molecular Formula: C35H37N5O7
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.27
• IUPAC Name: (2S)-N-[(16S,19S)-22-(4-formyl-5-methyl-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-3,3-dimethylbutanamide
• SMILES: Cc1oc(-c2nc3oc2C24c5ccccc5NC2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)N[C@H]3C(C)C)nc1C=O
• InChI: InChI=1S/C35H37N5O7/c1-16(2)25-31-40-26(32-37-23(15-41)17(3)45-32)28(47-31)35-19-9-7-8-10-21(19)38-33(35)46-24-12-11-18(13-20(24)35)14-22(29(43)39-25)36-30(44)27(42)34(4,5)6/h7-13,15-16,22,25,27,33,38,42H,14H2,1-6H3,(H,36,44)(H,39,43)/t22-,25-,27+,33?,35?/m0/s1
• InChIKey: MUEQKIKAABOJOA-SJRZAERMSA-N
• XLogP: 4.19
• TPSA: 168.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(16S,19S)-22-(4-formyl-5-methyl-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-3,3-dimethylbutanamide?

The IUPAC name of (2S)-N-[(16S,19S)-22-(4-formyl-5-methyl-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-3,3-dimethylbutanamide (CID 89129739) is (2S)-N-[(16S,19S)-22-(4-formyl-5-methyl-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-3,3-dimethylbutanamide.

What is the SMILES notation for (2S)-N-[(16S,19S)-22-(4-formyl-5-methyl-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-3,3-dimethylbutanamide?

The canonical SMILES for (2S)-N-[(16S,19S)-22-(4-formyl-5-methyl-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-3,3-dimethylbutanamide is Cc1oc(-c2nc3oc2C24c5ccccc5NC2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)N[C@H]3C(C)C)nc1C=O.

What is the InChIKey of (2S)-N-[(16S,19S)-22-(4-formyl-5-methyl-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-3,3-dimethylbutanamide?

The InChIKey is MUEQKIKAABOJOA-SJRZAERMSA-N. The full InChI is InChI=1S/C35H37N5O7/c1-16(2)25-31-40-26(32-37-23(15-41)17(3)45-32)28(47-31)35-19-9-7-8-10-21(19)38-33(35)46-24-12-11-18(13-20(24)35)14-22(29(43)39-25)36-30(44)27(42)34(4,5)6/h7-13,15-16,22,25,27,33,38,42H,14H2,1-6H3,(H,36,44)(H,39,43)/t22-,25-,27+,33?,35?/m0/s1.

What are the key properties of (2S)-N-[(16S,19S)-22-(4-formyl-5-methyl-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-3,3-dimethylbutanamide?

(2S)-N-[(16S,19S)-22-(4-formyl-5-methyl-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-3,3-dimethylbutanamide has a molecular weight of 639.71 g/mol, XLogP of 4.19, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(16S,19S)-22-(4-formyl-5-methyl-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-3,3-dimethylbutanamide is sourced from PubChem (CID 89129739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).