2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

C53H84N12O18 — CID 122593471

About 2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 122593471) has the molecular formula C53H84N12O18 and a molecular weight of 1177.32 g/mol. Its IUPAC name is 2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• PubChem CID: 122593471
• Molecular Formula: C53H84N12O18
• Molecular Weight: 1177.32 g/mol
• Exact Mass: 1176.60
• IUPAC Name: 2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• SMILES: C=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCNC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C53H84N12O18/c1-35(54)55-24-12-16-37(48(75)60-38(50(77)78)15-9-11-23-57-44(68)32-63-25-27-64(33-46(71)72)29-30-65(28-26-63)34-47(73)74)59-49(76)41(31-36-13-6-5-7-14-36)58-43(67)17-8-3-2-4-10-22-56-42(66)20-18-39(51(79)80)61-53(83)62-40(52(81)82)19-21-45(69)70/h5-7,13-14,37-41,55H,1-4,8-12,15-34,54H2,(H,56,66)(H,57,68)(H,58,67)(H,59,76)(H,60,75)(H,69,70)(H,71,72)(H,73,74)(H,77,78)(H,79,80)(H,81,82)(H2,61,62,83)/t37-,38-,39?,40?,41-/m0/s1
• InChIKey: PGZMWNPICUFEPT-UZXYUACSSA-N
• XLogP: -1.75
• TPSA: 458.20 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.32
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	15
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-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 122593471) is 2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is C=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCNC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O.

What is the InChIKey of 2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The InChIKey is PGZMWNPICUFEPT-UZXYUACSSA-N. The full InChI is InChI=1S/C53H84N12O18/c1-35(54)55-24-12-16-37(48(75)60-38(50(77)78)15-9-11-23-57-44(68)32-63-25-27-64(33-46(71)72)29-30-65(28-26-63)34-47(73)74)59-49(76)41(31-36-13-6-5-7-14-36)58-43(67)17-8-3-2-4-10-22-56-42(66)20-18-39(51(79)80)61-53(83)62-40(52(81)82)19-21-45(69)70/h5-7,13-14,37-41,55H,1-4,8-12,15-34,54H2,(H,56,66)(H,57,68)(H,58,67)(H,59,76)(H,60,75)(H,69,70)(H,71,72)(H,73,74)(H,77,78)(H,79,80)(H,81,82)(H2,61,62,83)/t37-,38-,39?,40?,41-/m0/s1.

What are the key properties of 2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 1177.32 g/mol, XLogP of -1.75, 42 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122593471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).