(2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide

C29H35N3O7 — CID 90436084

About (2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide

(2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide (PubChem CID 90436084) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
• PubChem CID: 90436084
• Molecular Formula: C29H35N3O7
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.25
• IUPAC Name: (2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
• SMILES: CNC(=O)[C@@](C)(C(=O)NOC1CCCCO1)N(C)C(=O)c1ccc(C#Cc2ccc([C@H](O)CCO)cc2)cc1
• InChI: InChI=1S/C29H35N3O7/c1-29(27(36)30-2,28(37)31-39-25-6-4-5-19-38-25)32(3)26(35)23-15-11-21(12-16-23)8-7-20-9-13-22(14-10-20)24(34)17-18-33/h9-16,24-25,33-34H,4-6,17-19H2,1-3H3,(H,30,36)(H,31,37)/t24-,25?,29+/m1/s1
• InChIKey: BYAAHJNKNXDPBI-NUFPYNSWSA-N
• XLogP: 1.65
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

The IUPAC name of (2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide (CID 90436084) is (2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide.

What is the SMILES notation for (2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

The canonical SMILES for (2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide is CNC(=O)[C@@](C)(C(=O)NOC1CCCCO1)N(C)C(=O)c1ccc(C#Cc2ccc([C@H](O)CCO)cc2)cc1.

What is the InChIKey of (2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

The InChIKey is BYAAHJNKNXDPBI-NUFPYNSWSA-N. The full InChI is InChI=1S/C29H35N3O7/c1-29(27(36)30-2,28(37)31-39-25-6-4-5-19-38-25)32(3)26(35)23-15-11-21(12-16-23)8-7-20-9-13-22(14-10-20)24(34)17-18-33/h9-16,24-25,33-34H,4-6,17-19H2,1-3H3,(H,30,36)(H,31,37)/t24-,25?,29+/m1/s1.

What are the key properties of (2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

(2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide has a molecular weight of 537.61 g/mol, XLogP of 1.65, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-[4-[(1R)-1,3-dihydroxypropyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide is sourced from PubChem (CID 90436084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).