2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid

C34H53N5O6 — CID 67876128

About 2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid

2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 67876128) has the molecular formula C34H53N5O6 and a molecular weight of 627.83 g/mol. Its IUPAC name is 2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 67876128
• Molecular Formula: C34H53N5O6
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.40
• IUPAC Name: 2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)C(C(=O)O)N(CCN(Cc1ccccn1)C(C(=O)O)C(C)(C)C)CCN(Cc1ccccn1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C34H53N5O6/c1-32(2,3)26(29(40)41)37(18-20-38(22-24-14-10-12-16-35-24)27(30(42)43)33(4,5)6)19-21-39(23-25-15-11-13-17-36-25)28(31(44)45)34(7,8)9/h10-17,26-28H,18-23H2,1-9H3,(H,40,41)(H,42,43)(H,44,45)
• InChIKey: IRYHYQVXGYGOIB-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 147.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid (CID 67876128) is 2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N(CCN(Cc1ccccn1)C(C(=O)O)C(C)(C)C)CCN(Cc1ccccn1)C(C(=O)O)C(C)(C)C.

What is the InChIKey of 2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid?

The InChIKey is IRYHYQVXGYGOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N5O6/c1-32(2,3)26(29(40)41)37(18-20-38(22-24-14-10-12-16-35-24)27(30(42)43)33(4,5)6)19-21-39(23-25-15-11-13-17-36-25)28(31(44)45)34(7,8)9/h10-17,26-28H,18-23H2,1-9H3,(H,40,41)(H,42,43)(H,44,45).

What are the key properties of 2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid?

2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 627.83 g/mol, XLogP of 4.58, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67876128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).