(2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid

C31H58N6O9 — CID 70138090

About (2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid (PubChem CID 70138090) has the molecular formula C31H58N6O9 and a molecular weight of 658.84 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
• PubChem CID: 70138090
• Molecular Formula: C31H58N6O9
• Molecular Weight: 658.84 g/mol
• Exact Mass: 658.43
• IUPAC Name: (2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(CC(=O)N[C@@H](CCCCN)C(=O)O)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H58N6O9/c1-29(2,3)44-26(41)35-16-14-34(22-24(38)33-23(25(39)40)12-10-11-13-32)15-17-36(27(42)45-30(4,5)6)19-21-37(20-18-35)28(43)46-31(7,8)9/h23H,10-22,32H2,1-9H3,(H,33,38)(H,39,40)/t23-/m0/s1
• InChIKey: ZKAKNNMNYLJTTF-QHCPKHFHSA-N
• XLogP: 2.71
• TPSA: 184.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.84
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid (CID 70138090) is (2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid is CC(C)(C)OC(=O)N1CCN(CC(=O)N[C@@H](CCCCN)C(=O)O)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of (2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

The InChIKey is ZKAKNNMNYLJTTF-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H58N6O9/c1-29(2,3)44-26(41)35-16-14-34(22-24(38)33-23(25(39)40)12-10-11-13-32)15-17-36(27(42)45-30(4,5)6)19-21-37(20-18-35)28(43)46-31(7,8)9/h23H,10-22,32H2,1-9H3,(H,33,38)(H,39,40)/t23-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

(2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid has a molecular weight of 658.84 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 70138090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).