2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C25H40N6O7 — CID 118452726

About 2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 118452726) has the molecular formula C25H40N6O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 118452726
• Molecular Formula: C25H40N6O7
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.30
• IUPAC Name: 2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: C[C@@H](NC(=O)C(N)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)c1ccccc1
• InChI: InChI=1S/C25H40N6O7/c1-19(20-5-3-2-4-6-20)27-25(38)21(26)15-28-7-9-29(16-22(32)33)11-13-31(18-24(36)37)14-12-30(10-8-28)17-23(34)35/h2-6,19,21H,7-18,26H2,1H3,(H,27,38)(H,32,33)(H,34,35)(H,36,37)/t19-,21?/m1/s1
• InChIKey: XOEDUCIVRYPDNT-YMBRHYMPSA-N
• XLogP: -1.33
• TPSA: 179.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 118452726) is 2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C[C@@H](NC(=O)C(N)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)c1ccccc1.

What is the InChIKey of 2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is XOEDUCIVRYPDNT-YMBRHYMPSA-N. The full InChI is InChI=1S/C25H40N6O7/c1-19(20-5-3-2-4-6-20)27-25(38)21(26)15-28-7-9-29(16-22(32)33)11-13-31(18-24(36)37)14-12-30(10-8-28)17-23(34)35/h2-6,19,21H,7-18,26H2,1H3,(H,27,38)(H,32,33)(H,34,35)(H,36,37)/t19-,21?/m1/s1.

What are the key properties of 2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 536.63 g/mol, XLogP of -1.33, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 118452726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).