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

C60H89N11O20 — CID 75236794

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

2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 75236794) has the molecular formula C60H89N11O20 and a molecular weight of 1284.43 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 75236794
• Molecular Formula: C60H89N11O20
• Molecular Weight: 1284.43 g/mol
• Exact Mass: 1283.63
• IUPAC Name: 2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)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)C(=O)O
• InChI: InChI=1S/C60H89N11O20/c72-48(21-9-1-2-10-22-49(73)62-26-14-12-20-44(58(87)88)66-60(91)67-45(59(89)90)23-24-51(75)76)61-25-13-11-19-43(57(85)86)64-56(84)47(36-42-17-7-4-8-18-42)65-55(83)46(35-41-15-5-3-6-16-41)63-50(74)37-68-27-29-69(38-52(77)78)31-33-71(40-54(81)82)34-32-70(30-28-68)39-53(79)80/h3-8,15-18,43-47H,1-2,9-14,19-40H2,(H,61,72)(H,62,73)(H,63,74)(H,64,84)(H,65,83)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,85,86)(H,87,88)(H,89,90)(H2,66,67,91)
• InChIKey: RYJSYIXFIRDHEG-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 460.69 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.43
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 75236794) is 2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

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

The canonical SMILES for 2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)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)C(=O)O.

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

The InChIKey is RYJSYIXFIRDHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H89N11O20/c72-48(21-9-1-2-10-22-49(73)62-26-14-12-20-44(58(87)88)66-60(91)67-45(59(89)90)23-24-51(75)76)61-25-13-11-19-43(57(85)86)64-56(84)47(36-42-17-7-4-8-18-42)65-55(83)46(35-41-15-5-3-6-16-41)63-50(74)37-68-27-29-69(38-52(77)78)31-33-71(40-54(81)82)34-32-70(30-28-68)39-53(79)80/h3-8,15-18,43-47H,1-2,9-14,19-40H2,(H,61,72)(H,62,73)(H,63,74)(H,64,84)(H,65,83)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,85,86)(H,87,88)(H,89,90)(H2,66,67,91).

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

2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1284.43 g/mol, XLogP of -0.53, 42 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 75236794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).