(2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid

C49H70IN9O15 — CID 161145182

About (2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid

(2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid (PubChem CID 161145182) has the molecular formula C49H70IN9O15 and a molecular weight of 1152.05 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid
• PubChem CID: 161145182
• Molecular Formula: C49H70IN9O15
• Molecular Weight: 1152.05 g/mol
• Exact Mass: 1151.40
• IUPAC Name: (2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid
• SMILES: CC(=O)CC[C@@H](NC(=O)N[C@H](CCCCN(Cc1ccc(I)cc1)C(=O)c1ccc(CNC(=O)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C49H70IN9O15/c1-34(60)8-17-40(48(72)73)54-49(74)53-39(47(70)71)6-3-5-19-59(29-36-11-15-38(50)16-12-36)46(69)37-13-9-35(10-14-37)28-52-41(61)7-2-4-18-51-42(62)30-55-20-22-56(31-43(63)64)24-26-58(33-45(67)68)27-25-57(23-21-55)32-44(65)66/h9-16,39-40H,2-8,17-33H2,1H3,(H,51,62)(H,52,61)(H,63,64)(H,65,66)(H,67,68)(H,70,71)(H,72,73)(H2,53,54,74)/t39-,40-/m1/s1
• InChIKey: JSAFYWMHKVUKOA-XRSDMRJBSA-N
• XLogP: 1.06
• TPSA: 336.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.05
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid?

The IUPAC name of (2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid (CID 161145182) is (2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid.

What is the SMILES notation for (2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid?

The canonical SMILES for (2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid is CC(=O)CC[C@@H](NC(=O)N[C@H](CCCCN(Cc1ccc(I)cc1)C(=O)c1ccc(CNC(=O)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid?

The InChIKey is JSAFYWMHKVUKOA-XRSDMRJBSA-N. The full InChI is InChI=1S/C49H70IN9O15/c1-34(60)8-17-40(48(72)73)54-49(74)53-39(47(70)71)6-3-5-19-59(29-36-11-15-38(50)16-12-36)46(69)37-13-9-35(10-14-37)28-52-41(61)7-2-4-18-51-42(62)30-55-20-22-56(31-43(63)64)24-26-58(33-45(67)68)27-25-57(23-21-55)32-44(65)66/h9-16,39-40H,2-8,17-33H2,1H3,(H,51,62)(H,52,61)(H,63,64)(H,65,66)(H,67,68)(H,70,71)(H,72,73)(H2,53,54,74)/t39-,40-/m1/s1.

What are the key properties of (2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid?

(2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid has a molecular weight of 1152.05 g/mol, XLogP of 1.06, 30 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1R)-1-carboxy-5-[(4-iodophenyl)methyl-[4-[[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoylamino]methyl]benzoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 161145182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).