(2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid

C33H63N7O11S — CID 122581334

About (2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid

(2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid (PubChem CID 122581334) has the molecular formula C33H63N7O11S and a molecular weight of 765.97 g/mol. Its IUPAC name is (2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid
• PubChem CID: 122581334
• Molecular Formula: C33H63N7O11S
• Molecular Weight: 765.97 g/mol
• Exact Mass: 765.43
• IUPAC Name: (2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCN)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H63N7O11S/c1-31(2,3)49-27(42)21-38-14-12-37(20-26(41)36-25(24-52(46,47)48)30(45)35-11-10-34)13-15-39(22-28(43)50-32(4,5)6)17-19-40(18-16-38)23-29(44)51-33(7,8)9/h25H,10-24,34H2,1-9H3,(H,35,45)(H,36,41)(H,46,47,48)/t25-/m0/s1
• InChIKey: ZQZLNMNWFCRXNU-VWLOTQADSA-N
• XLogP: -1.32
• TPSA: 230.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.97
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid?

The IUPAC name of (2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid (CID 122581334) is (2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid.

What is the SMILES notation for (2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid?

The canonical SMILES for (2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCN)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of (2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid?

The InChIKey is ZQZLNMNWFCRXNU-VWLOTQADSA-N. The full InChI is InChI=1S/C33H63N7O11S/c1-31(2,3)49-27(42)21-38-14-12-37(20-26(41)36-25(24-52(46,47)48)30(45)35-11-10-34)13-15-39(22-28(43)50-32(4,5)6)17-19-40(18-16-38)23-29(44)51-33(7,8)9/h25H,10-24,34H2,1-9H3,(H,35,45)(H,36,41)(H,46,47,48)/t25-/m0/s1.

What are the key properties of (2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid?

(2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid has a molecular weight of 765.97 g/mol, XLogP of -1.32, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 122581334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).