(2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid

C21H38N6O9 — CID 177035728

About (2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid

(2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid (PubChem CID 177035728) has the molecular formula C21H38N6O9 and a molecular weight of 518.57 g/mol. Its IUPAC name is (2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
• PubChem CID: 177035728
• Molecular Formula: C21H38N6O9
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.27
• IUPAC Name: (2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
• SMILES: N[C@@H](CCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C21H38N6O9/c22-16(21(35)36)2-1-3-23-17(28)12-24-4-6-25(13-18(29)30)8-10-27(15-20(33)34)11-9-26(7-5-24)14-19(31)32/h16H,1-15,22H2,(H,23,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t16-/m0/s1
• InChIKey: FYUAFOSXDMZARJ-INIZCTEOSA-N
• XLogP: -3.23
• TPSA: 217.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid (CID 177035728) is (2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid is N[C@@H](CCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?

The InChIKey is FYUAFOSXDMZARJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H38N6O9/c22-16(21(35)36)2-1-3-23-17(28)12-24-4-6-25(13-18(29)30)8-10-27(15-20(33)34)11-9-26(7-5-24)14-19(31)32/h16H,1-15,22H2,(H,23,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t16-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?

(2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid has a molecular weight of 518.57 g/mol, XLogP of -3.23, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 177035728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).