5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C50H90N8O15 — CID 174196285

About 5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 174196285) has the molecular formula C50H90N8O15 and a molecular weight of 1043.31 g/mol. Its IUPAC name is 5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• PubChem CID: 174196285
• Molecular Formula: C50H90N8O15
• Molecular Weight: 1043.31 g/mol
• Exact Mass: 1042.65
• IUPAC Name: 5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• SMILES: CCCCCC(=O)N[C@@H](CCC(=O)N1CC1(C)COCC(C)(C)COC)C(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C50H90N8O15/c1-10-11-12-13-40(60)53-37(14-17-41(61)58-31-50(58,8)36-73-35-49(6,7)32-71-9)45(68)52-30-48(4,5)34-72-33-47(2,3)29-51-39(59)16-15-38(46(69)70)57-24-22-55(27-43(64)65)20-18-54(26-42(62)63)19-21-56(23-25-57)28-44(66)67/h37-38H,10-36H2,1-9H3,(H,51,59)(H,52,68)(H,53,60)(H,62,63)(H,64,65)(H,66,67)(H,69,70)/t37-,38?,50?,58?/m0/s1
• InChIKey: QHLIVZFSMTZKEU-GEWSYLPVSA-N
• XLogP: 1.13
• TPSA: 297.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.31
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The IUPAC name of 5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 174196285) is 5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

What is the SMILES notation for 5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The canonical SMILES for 5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is CCCCCC(=O)N[C@@H](CCC(=O)N1CC1(C)COCC(C)(C)COC)C(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The InChIKey is QHLIVZFSMTZKEU-GEWSYLPVSA-N. The full InChI is InChI=1S/C50H90N8O15/c1-10-11-12-13-40(60)53-37(14-17-41(61)58-31-50(58,8)36-73-35-49(6,7)32-71-9)45(68)52-30-48(4,5)34-72-33-47(2,3)29-51-39(59)16-15-38(46(69)70)57-24-22-55(27-43(64)65)20-18-54(26-42(62)63)19-21-56(23-25-57)28-44(66)67/h37-38H,10-36H2,1-9H3,(H,51,59)(H,52,68)(H,53,60)(H,62,63)(H,64,65)(H,66,67)(H,69,70)/t37-,38?,50?,58?/m0/s1.

What are the key properties of 5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 1043.31 g/mol, XLogP of 1.13, 34 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 174196285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).