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

C70H110N18O21 — CID 123966244

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

2-[[5-[[8-[[1-[[1-[[1-[[2-[[5-amino-1-[[5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 123966244) has the molecular formula C70H110N18O21 and a molecular weight of 1539.75 g/mol. Its IUPAC name is 2-[[5-[[8-[[1-[[1-[[1-[[2-[[5-amino-1-[[5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-[[8-[[1-[[1-[[1-[[2-[[5-amino-1-[[5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 123966244
• Molecular Formula: C70H110N18O21
• Molecular Weight: 1539.75 g/mol
• Exact Mass: 1538.81
• IUPAC Name: 2-[[5-[[8-[[1-[[1-[[1-[[2-[[5-amino-1-[[5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: NCCCC(NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CCCCCCCNC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)NC(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C70H110N18O21/c71-29-16-24-49(62(99)82-50(65(102)103)22-11-14-30-74-57(91)43-86-34-36-87(44-59(94)95)38-39-88(37-35-86)45-60(96)97)79-56(90)42-78-61(98)48(25-17-33-75-68(72)73)81-64(101)54(41-47-20-8-5-9-21-47)83-63(100)53(40-46-18-6-4-7-19-46)80-55(89)26-10-2-1-3-13-31-76-69(108)77-32-15-12-23-51(66(104)105)84-70(109)85-52(67(106)107)27-28-58(92)93/h4-9,18-21,48-54H,1-3,10-17,22-45,71H2,(H,74,91)(H,78,98)(H,79,90)(H,80,89)(H,81,101)(H,82,99)(H,83,100)(H,92,93)(H,94,95)(H,96,97)(H,102,103)(H,104,105)(H,106,107)(H4,72,73,75)(H2,76,77,108)(H2,84,85,109)
• InChIKey: NXJNYSXVERGBHC-UHFFFAOYSA-N
• XLogP: -2.86
• TPSA: 609.90 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 20
• Rotatable Bonds: 54
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.75
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[8-[[1-[[1-[[1-[[2-[[5-amino-1-[[5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[5-[[8-[[1-[[1-[[1-[[2-[[5-amino-1-[[5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 123966244) is 2-[[5-[[8-[[1-[[1-[[1-[[2-[[5-amino-1-[[5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

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

The canonical SMILES for 2-[[5-[[8-[[1-[[1-[[1-[[2-[[5-amino-1-[[5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is NCCCC(NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CCCCCCCNC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)NC(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O.

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

The InChIKey is NXJNYSXVERGBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H110N18O21/c71-29-16-24-49(62(99)82-50(65(102)103)22-11-14-30-74-57(91)43-86-34-36-87(44-59(94)95)38-39-88(37-35-86)45-60(96)97)79-56(90)42-78-61(98)48(25-17-33-75-68(72)73)81-64(101)54(41-47-20-8-5-9-21-47)83-63(100)53(40-46-18-6-4-7-19-46)80-55(89)26-10-2-1-3-13-31-76-69(108)77-32-15-12-23-51(66(104)105)84-70(109)85-52(67(106)107)27-28-58(92)93/h4-9,18-21,48-54H,1-3,10-17,22-45,71H2,(H,74,91)(H,78,98)(H,79,90)(H,80,89)(H,81,101)(H,82,99)(H,83,100)(H,92,93)(H,94,95)(H,96,97)(H,102,103)(H,104,105)(H,106,107)(H4,72,73,75)(H2,76,77,108)(H2,84,85,109).

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

2-[[5-[[8-[[1-[[1-[[1-[[2-[[5-amino-1-[[5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1539.75 g/mol, XLogP of -2.86, 54 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[8-[[1-[[1-[[1-[[2-[[5-amino-1-[[5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 123966244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).