2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C30H46N6O13S — CID 102591736

About 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 102591736) has the molecular formula C30H46N6O13S and a molecular weight of 730.79 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 102591736
• Molecular Formula: C30H46N6O13S
• Molecular Weight: 730.79 g/mol
• Exact Mass: 730.28
• IUPAC Name: 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)cc2)CN(CC(=O)O)CC1
• InChI: InChI=1S/C30H46N6O13S/c37-17-21-27(46)28(47)26(29(48)49-21)32-30(50)31-19-3-1-18(2-4-19)11-20-12-35(15-24(42)43)8-7-33(13-22(38)39)5-6-34(14-23(40)41)9-10-36(20)16-25(44)45/h1-4,20-21,26-29,37,46-48H,5-17H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,31,32,50)/t20?,21-,26-,27-,28-,29-/m1/s1
• InChIKey: CKHBSOJSZFHMLP-AJGRPWJFSA-N
• XLogP: -3.76
• TPSA: 276.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.79
LogP ≤ 5	-3.76
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 102591736) is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)cc2)CN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is CKHBSOJSZFHMLP-AJGRPWJFSA-N. The full InChI is InChI=1S/C30H46N6O13S/c37-17-21-27(46)28(47)26(29(48)49-21)32-30(50)31-19-3-1-18(2-4-19)11-20-12-35(15-24(42)43)8-7-33(13-22(38)39)5-6-34(14-23(40)41)9-10-36(20)16-25(44)45/h1-4,20-21,26-29,37,46-48H,5-17H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,31,32,50)/t20?,21-,26-,27-,28-,29-/m1/s1.

What are the key properties of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 730.79 g/mol, XLogP of -3.76, 13 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 102591736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).