6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid

C51H80N10O18 — CID 89029202

About 6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid

6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 89029202) has the molecular formula C51H80N10O18 and a molecular weight of 1121.25 g/mol. Its IUPAC name is 6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid
• PubChem CID: 89029202
• Molecular Formula: C51H80N10O18
• Molecular Weight: 1121.25 g/mol
• Exact Mass: 1120.57
• IUPAC Name: 6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid
• SMILES: O=C[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C51H80N10O18/c62-35-37(18-19-44(66)67)54-51(79)57-39(50(77)78)15-9-11-21-53-42(64)17-7-2-1-6-16-41(63)52-20-10-8-14-38(49(75)76)56-48(74)40(30-36-12-4-3-5-13-36)55-43(65)31-58-22-24-59(32-45(68)69)26-28-61(34-47(72)73)29-27-60(25-23-58)33-46(70)71/h3-5,12-13,35,37-40H,1-2,6-11,14-34H2,(H,52,63)(H,53,64)(H,55,65)(H,56,74)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,75,76)(H,77,78)(H2,54,57,79)/t37-,38?,39-,40?/m0/s1
• InChIKey: AGTJQLWGSCHTFW-OOFDDQHFSA-N
• XLogP: -1.14
• TPSA: 411.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.25
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid?

The IUPAC name of 6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid (CID 89029202) is 6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid is O=C[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O.

What is the InChIKey of 6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid?

The InChIKey is AGTJQLWGSCHTFW-OOFDDQHFSA-N. The full InChI is InChI=1S/C51H80N10O18/c62-35-37(18-19-44(66)67)54-51(79)57-39(50(77)78)15-9-11-21-53-42(64)17-7-2-1-6-16-41(63)52-20-10-8-14-38(49(75)76)56-48(74)40(30-36-12-4-3-5-13-36)55-43(65)31-58-22-24-59(32-45(68)69)26-28-61(34-47(72)73)29-27-60(25-23-58)33-46(70)71/h3-5,12-13,35,37-40H,1-2,6-11,14-34H2,(H,52,63)(H,53,64)(H,55,65)(H,56,74)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,75,76)(H,77,78)(H2,54,57,79)/t37-,38?,39-,40?/m0/s1.

What are the key properties of 6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid?

6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 1121.25 g/mol, XLogP of -1.14, 38 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 89029202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).