(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-(125I)iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C62H94BrIN10O17 — CID 176644632

About (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-(125I)iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-(125I)iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 176644632) has the molecular formula C62H94BrIN10O17 and a molecular weight of 1456.30 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-(125I)iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-(125I)iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 176644632
• Molecular Formula: C62H94BrIN10O17
• Molecular Weight: 1456.30 g/mol
• Exact Mass: 1454.50
• IUPAC Name: (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-(125I)iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCNC(=O)c2cc([125I])cc(C(=O)NCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc3ccc(Br)cc3)c2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C62H94BrIN10O17/c1-60(2,3)89-52(79)39-71-28-26-70(27-29-72(40-53(80)90-61(4,5)6)31-33-73(32-30-71)41-54(81)91-62(7,8)9)38-49(75)65-23-24-67-56(83)44-34-43(35-46(64)36-44)55(82)66-22-12-10-15-50(76)74(37-42-16-18-45(63)19-17-42)25-13-11-14-47(57(84)85)68-59(88)69-48(58(86)87)20-21-51(77)78/h16-19,34-36,47-48H,10-15,20-33,37-41H2,1-9H3,(H,65,75)(H,66,82)(H,67,83)(H,77,78)(H,84,85)(H,86,87)(H2,68,69,88)/t47-,48-/m0/s1/i64-2
• InChIKey: LRHBQFBDMUXGQR-FIYGVUEDSA-N
• XLogP: 4.32
• TPSA: 352.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.30
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-(125I)iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-(125I)iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 176644632) is (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-(125I)iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-(125I)iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-(125I)iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCNC(=O)c2cc([125I])cc(C(=O)NCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc3ccc(Br)cc3)c2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-(125I)iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is LRHBQFBDMUXGQR-FIYGVUEDSA-N. The full InChI is InChI=1S/C62H94BrIN10O17/c1-60(2,3)89-52(79)39-71-28-26-70(27-29-72(40-53(80)90-61(4,5)6)31-33-73(32-30-71)41-54(81)91-62(7,8)9)38-49(75)65-23-24-67-56(83)44-34-43(35-46(64)36-44)55(82)66-22-12-10-15-50(76)74(37-42-16-18-45(63)19-17-42)25-13-11-14-47(57(84)85)68-59(88)69-48(58(86)87)20-21-51(77)78/h16-19,34-36,47-48H,10-15,20-33,37-41H2,1-9H3,(H,65,75)(H,66,82)(H,67,83)(H,77,78)(H,84,85)(H,86,87)(H2,68,69,88)/t47-,48-/m0/s1/i64-2.

What are the key properties of (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-(125I)iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-(125I)iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1456.30 g/mol, XLogP of 4.32, 32 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-[5-[[3-(125I)iodo-5-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 176644632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).