(2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C39H62N8O14 — CID 166945524

About (2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

(2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 166945524) has the molecular formula C39H62N8O14 and a molecular weight of 866.97 g/mol. Its IUPAC name is (2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• PubChem CID: 166945524
• Molecular Formula: C39H62N8O14
• Molecular Weight: 866.97 g/mol
• Exact Mass: 866.44
• IUPAC Name: (2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• SMILES: CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CC[C@H](C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(O)O
• InChI: InChI=1S/C39H62N8O14/c1-26(36(56)43-30(22-28-8-4-3-5-9-28)37(57)42-29(38(58)59)10-6-7-13-40-27(2)48)41-32(49)12-11-31(39(60)61)47-20-18-45(24-34(52)53)16-14-44(23-33(50)51)15-17-46(19-21-47)25-35(54)55/h3-5,8-9,26,29-31,38,58-59H,6-7,10-25H2,1-2H3,(H,40,48)(H,41,49)(H,42,57)(H,43,56)(H,50,51)(H,52,53)(H,54,55)(H,60,61)/t26-,29-,30-,31-/m1/s1
• InChIKey: NGUGKUAXDXCLSZ-VNWIGOPPSA-N
• XLogP: -2.97
• TPSA: 319.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.97
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The IUPAC name of (2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 166945524) is (2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

What is the SMILES notation for (2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The canonical SMILES for (2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CC[C@H](C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(O)O.

What is the InChIKey of (2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The InChIKey is NGUGKUAXDXCLSZ-VNWIGOPPSA-N. The full InChI is InChI=1S/C39H62N8O14/c1-26(36(56)43-30(22-28-8-4-3-5-9-28)37(57)42-29(38(58)59)10-6-7-13-40-27(2)48)41-32(49)12-11-31(39(60)61)47-20-18-45(24-34(52)53)16-14-44(23-33(50)51)15-17-46(19-21-47)25-35(54)55/h3-5,8-9,26,29-31,38,58-59H,6-7,10-25H2,1-2H3,(H,40,48)(H,41,49)(H,42,57)(H,43,56)(H,50,51)(H,52,53)(H,54,55)(H,60,61)/t26-,29-,30-,31-/m1/s1.

What are the key properties of (2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

(2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 866.97 g/mol, XLogP of -2.97, 24 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-acetamido-1,1-dihydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 166945524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).