(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid

C53H77FN6O18S — CID 165093365

About (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid

(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid (PubChem CID 165093365) has the molecular formula C53H77FN6O18S and a molecular weight of 1137.29 g/mol. Its IUPAC name is (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid
• PubChem CID: 165093365
• Molecular Formula: C53H77FN6O18S
• Molecular Weight: 1137.29 g/mol
• Exact Mass: 1136.50
• IUPAC Name: (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid
• SMILES: CSCC[C@H](CC(=O)c1cc(CCC(=O)COCCOCCOCCCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)ccc1F)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C53H77FN6O18S/c1-79-28-13-39(52(73)55-32-43(63)30-40(53(74)75)5-2-3-14-60-47(65)11-12-48(60)66)31-46(64)44-29-38(8-10-45(44)54)7-9-42(62)37-78-27-26-77-25-24-76-23-4-6-41(61)33-56-15-17-57(34-49(67)68)19-21-59(36-51(71)72)22-20-58(18-16-56)35-50(69)70/h8,10-12,29,39-40H,2-7,9,13-28,30-37H2,1H3,(H,55,73)(H,67,68)(H,69,70)(H,71,72)(H,74,75)/t39-,40-/m1/s1
• InChIKey: XGGBIFWNCUHMGT-XRSDMRJBSA-N
• XLogP: 1.02
• TPSA: 324.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 40
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.29
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid?

The IUPAC name of (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid (CID 165093365) is (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid.

What is the SMILES notation for (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid?

The canonical SMILES for (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid is CSCC[C@H](CC(=O)c1cc(CCC(=O)COCCOCCOCCCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)ccc1F)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O.

What is the InChIKey of (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid?

The InChIKey is XGGBIFWNCUHMGT-XRSDMRJBSA-N. The full InChI is InChI=1S/C53H77FN6O18S/c1-79-28-13-39(52(73)55-32-43(63)30-40(53(74)75)5-2-3-14-60-47(65)11-12-48(60)66)31-46(64)44-29-38(8-10-45(44)54)7-9-42(62)37-78-27-26-77-25-24-76-23-4-6-41(61)33-56-15-17-57(34-49(67)68)19-21-59(36-51(71)72)22-20-58(18-16-56)35-50(69)70/h8,10-12,29,39-40H,2-7,9,13-28,30-37H2,1H3,(H,55,73)(H,67,68)(H,69,70)(H,71,72)(H,74,75)/t39-,40-/m1/s1.

What are the key properties of (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid?

(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid has a molecular weight of 1137.29 g/mol, XLogP of 1.02, 40 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-4-[2-fluoro-5-[3-oxo-4-[2-[2-[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]ethoxy]butyl]phenyl]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-2-oxopropyl]hexanoic acid is sourced from PubChem (CID 165093365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).