2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid

C44H70N10O16 — CID 123310099

About 2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid

2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid (PubChem CID 123310099) has the molecular formula C44H70N10O16 and a molecular weight of 995.10 g/mol. Its IUPAC name is 2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid
• PubChem CID: 123310099
• Molecular Formula: C44H70N10O16
• Molecular Weight: 995.10 g/mol
• Exact Mass: 994.50
• IUPAC Name: 2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCC(O)NCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C44H70N10O16/c55-34(14-12-31(42(66)67)50-44(70)51-32(43(68)69)13-15-38(59)60)45-16-8-3-1-2-7-11-35(56)49-33(25-30-9-5-4-6-10-30)41(65)48-26-36(57)46-17-18-47-37(58)27-52-19-21-53(28-39(61)62)23-24-54(22-20-52)29-40(63)64/h4-6,9-10,31-34,45,55H,1-3,7-8,11-29H2,(H,46,57)(H,47,58)(H,48,65)(H,49,56)(H,59,60)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H2,50,51,70)
• InChIKey: BVAQQOJIHNHWCM-UHFFFAOYSA-N
• XLogP: -2.75
• TPSA: 386.01 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.10
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid (CID 123310099) is 2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCC(O)NCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid?

The InChIKey is BVAQQOJIHNHWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70N10O16/c55-34(14-12-31(42(66)67)50-44(70)51-32(43(68)69)13-15-38(59)60)45-16-8-3-1-2-7-11-35(56)49-33(25-30-9-5-4-6-10-30)41(65)48-26-36(57)46-17-18-47-37(58)27-52-19-21-53(28-39(61)62)23-24-54(22-20-52)29-40(63)64/h4-6,9-10,31-34,45,55H,1-3,7-8,11-29H2,(H,46,57)(H,47,58)(H,48,65)(H,49,56)(H,59,60)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H2,50,51,70).

What are the key properties of 2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid?

2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid has a molecular weight of 995.10 g/mol, XLogP of -2.75, 34 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[8-[[1-[[2-[2-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-hydroxybutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 123310099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).