2-[2-[[2,2-dimethyl-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid

C59H101N11O17S — CID 71480119

About 2-[2-[[2,2-dimethyl-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid

2-[2-[[2,2-dimethyl-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid (PubChem CID 71480119) has the molecular formula C59H101N11O17S and a molecular weight of 1268.58 g/mol. Its IUPAC name is 2-[2-[[2,2-dimethyl-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2,2-dimethyl-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
• PubChem CID: 71480119
• Molecular Formula: C59H101N11O17S
• Molecular Weight: 1268.58 g/mol
• Exact Mass: 1267.71
• IUPAC Name: 2-[2-[[2,2-dimethyl-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
• SMILES: CC(C)(CNC(=O)CCC(C(=O)OC(C)(C)C)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)COC(=O)NCCS(=O)(=O)NC(CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
• InChI: InChI=1S/C59H101N11O17S/c1-55(2,3)84-47(72)37-67-26-28-68(38-48(73)85-56(4,5)6)30-32-70(33-31-69(29-27-67)39-49(74)86-57(7,8)9)45(52(78)87-58(10,11)12)20-21-46(71)65-40-59(13,14)41-83-54(79)63-25-35-88(80,81)66-44(51(76)77)36-64-50(75)42-16-18-43(19-17-42)82-34-24-62-53-60-22-15-23-61-53/h16-19,44-45,66H,15,20-41H2,1-14H3,(H,63,79)(H,64,75)(H,65,71)(H,76,77)(H2,60,61,62)
• InChIKey: AHFIDWKSXHTWQR-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 343.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.58
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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 2-[2-[[2,2-dimethyl-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?

The IUPAC name of 2-[2-[[2,2-dimethyl-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid (CID 71480119) is 2-[2-[[2,2-dimethyl-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid.

What is the SMILES notation for 2-[2-[[2,2-dimethyl-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?

The canonical SMILES for 2-[2-[[2,2-dimethyl-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid is CC(C)(CNC(=O)CCC(C(=O)OC(C)(C)C)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)COC(=O)NCCS(=O)(=O)NC(CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O.

What is the InChIKey of 2-[2-[[2,2-dimethyl-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?

The InChIKey is AHFIDWKSXHTWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H101N11O17S/c1-55(2,3)84-47(72)37-67-26-28-68(38-48(73)85-56(4,5)6)30-32-70(33-31-69(29-27-67)39-49(74)86-57(7,8)9)45(52(78)87-58(10,11)12)20-21-46(71)65-40-59(13,14)41-83-54(79)63-25-35-88(80,81)66-44(51(76)77)36-64-50(75)42-16-18-43(19-17-42)82-34-24-62-53-60-22-15-23-61-53/h16-19,44-45,66H,15,20-41H2,1-14H3,(H,63,79)(H,64,75)(H,65,71)(H,76,77)(H2,60,61,62).

What are the key properties of 2-[2-[[2,2-dimethyl-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?

2-[2-[[2,2-dimethyl-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid has a molecular weight of 1268.58 g/mol, XLogP of 1.71, 28 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2,2-dimethyl-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]propoxy]carbonylamino]ethylsulfonylamino]-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71480119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).