1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid

C30H39N3O7 — CID 167284594

About 1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 167284594) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is 1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 167284594
• Molecular Formula: C30H39N3O7
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.28
• IUPAC Name: 1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: COCCCOc1cc(C#CC2C=CC(OC(=O)NC(C(=O)N3CCCC3C(=O)O)C(C)(C)C)=C2)ccc1CN
• InChI: InChI=1S/C30H39N3O7/c1-30(2,3)26(27(34)33-14-5-7-24(33)28(35)36)32-29(37)40-23-13-11-20(17-23)8-9-21-10-12-22(19-31)25(18-21)39-16-6-15-38-4/h10-13,17-18,20,24,26H,5-7,14-16,19,31H2,1-4H3,(H,32,37)(H,35,36)
• InChIKey: ZJGQNGLCLWXICZ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 140.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid (CID 167284594) is 1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid is COCCCOc1cc(C#CC2C=CC(OC(=O)NC(C(=O)N3CCCC3C(=O)O)C(C)(C)C)=C2)ccc1CN.

What is the InChIKey of 1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZJGQNGLCLWXICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O7/c1-30(2,3)26(27(34)33-14-5-7-24(33)28(35)36)32-29(37)40-23-13-11-20(17-23)8-9-21-10-12-22(19-31)25(18-21)39-16-6-15-38-4/h10-13,17-18,20,24,26H,5-7,14-16,19,31H2,1-4H3,(H,32,37)(H,35,36).

What are the key properties of 1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 553.66 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167284594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).