2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid

C49H82N10O15 — CID 134233231

About 2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid

2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid (PubChem CID 134233231) has the molecular formula C49H82N10O15 and a molecular weight of 1051.25 g/mol. Its IUPAC name is 2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
• PubChem CID: 134233231
• Molecular Formula: C49H82N10O15
• Molecular Weight: 1051.25 g/mol
• Exact Mass: 1050.60
• IUPAC Name: 2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCCCCCC(=O)NCCOCCOCC(=O)NC(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C49H82N10O15/c1-36(2)29-40(55-47(69)38(50)30-37-11-5-3-6-12-37)48(70)53-16-9-4-7-14-41(60)52-17-26-73-27-28-74-35-43(62)54-39(49(71)72)13-8-10-15-51-42(61)31-56-18-20-57(32-44(63)64)22-24-59(34-46(67)68)25-23-58(21-19-56)33-45(65)66/h3,5-6,11-12,36,38-40H,4,7-10,13-35,50H2,1-2H3,(H,51,61)(H,52,60)(H,53,70)(H,54,62)(H,55,69)(H,63,64)(H,65,66)(H,67,68)(H,71,72)/t38-,39?,40-/m0/s1
• InChIKey: WGPWLLCEUHJFKG-AGNTVNPFSA-N
• XLogP: -1.76
• TPSA: 352.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.25
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

The IUPAC name of 2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid (CID 134233231) is 2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid.

What is the SMILES notation for 2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

The canonical SMILES for 2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCCCCCC(=O)NCCOCCOCC(=O)NC(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O.

What is the InChIKey of 2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

The InChIKey is WGPWLLCEUHJFKG-AGNTVNPFSA-N. The full InChI is InChI=1S/C49H82N10O15/c1-36(2)29-40(55-47(69)38(50)30-37-11-5-3-6-12-37)48(70)53-16-9-4-7-14-41(60)52-17-26-73-27-28-74-35-43(62)54-39(49(71)72)13-8-10-15-51-42(61)31-56-18-20-57(32-44(63)64)22-24-59(34-46(67)68)25-23-58(21-19-56)33-45(65)66/h3,5-6,11-12,36,38-40H,4,7-10,13-35,50H2,1-2H3,(H,51,61)(H,52,60)(H,53,70)(H,54,62)(H,55,69)(H,63,64)(H,65,66)(H,67,68)(H,71,72)/t38-,39?,40-/m0/s1.

What are the key properties of 2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid has a molecular weight of 1051.25 g/mol, XLogP of -1.76, 36 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 134233231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).