(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-4,9-dioxo-2-propan-2-ylnonanamide

C37H41N3O5 — CID 164974290

About (2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-4,9-dioxo-2-propan-2-ylnonanamide

(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-4,9-dioxo-2-propan-2-ylnonanamide (PubChem CID 164974290) has the molecular formula C37H41N3O5 and a molecular weight of 607.75 g/mol. Its IUPAC name is (2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-4,9-dioxo-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-4,9-dioxo-2-propan-2-ylnonanamide
• PubChem CID: 164974290
• Molecular Formula: C37H41N3O5
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.30
• IUPAC Name: (2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-4,9-dioxo-2-propan-2-ylnonanamide
• SMILES: CC(C)[C@H](CC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C37H41N3O5/c1-25(2)33(37(45)38-26(3)36(44)39-31-20-16-27(24-41)17-21-31)22-32(42)13-7-9-15-35(43)40-23-30-12-5-4-10-28(30)18-19-29-11-6-8-14-34(29)40/h4-6,8,10-12,14,16-17,20-21,25-26,33,41H,7,9,13,15,22-24H2,1-3H3,(H,38,45)(H,39,44)/t26-,33-/m0/s1
• InChIKey: LUNPTQOJDBYYJX-UBOZLPQGSA-N
• XLogP: 5.36
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-4,9-dioxo-2-propan-2-ylnonanamide?

The IUPAC name of (2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-4,9-dioxo-2-propan-2-ylnonanamide (CID 164974290) is (2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-4,9-dioxo-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-4,9-dioxo-2-propan-2-ylnonanamide?

The canonical SMILES for (2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-4,9-dioxo-2-propan-2-ylnonanamide is CC(C)[C@H](CC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of (2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-4,9-dioxo-2-propan-2-ylnonanamide?

The InChIKey is LUNPTQOJDBYYJX-UBOZLPQGSA-N. The full InChI is InChI=1S/C37H41N3O5/c1-25(2)33(37(45)38-26(3)36(44)39-31-20-16-27(24-41)17-21-31)22-32(42)13-7-9-15-35(43)40-23-30-12-5-4-10-28(30)18-19-29-11-6-8-14-34(29)40/h4-6,8,10-12,14,16-17,20-21,25-26,33,41H,7,9,13,15,22-24H2,1-3H3,(H,38,45)(H,39,44)/t26-,33-/m0/s1.

What are the key properties of (2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-4,9-dioxo-2-propan-2-ylnonanamide?

(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-4,9-dioxo-2-propan-2-ylnonanamide has a molecular weight of 607.75 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-4,9-dioxo-2-propan-2-ylnonanamide is sourced from PubChem (CID 164974290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).