2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C66H120N16O25S2 — CID 167136964

About 2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167136964) has the molecular formula C66H120N16O25S2 and a molecular weight of 1601.91 g/mol. Its IUPAC name is 2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 167136964
• Molecular Formula: C66H120N16O25S2
• Molecular Weight: 1601.91 g/mol
• Exact Mass: 1600.81
• IUPAC Name: 2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CSCC(=O)N(O)CCOCCNC(=O)[C@@H](N)CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)(C)ON(CCOCCN)C(=O)CSCC(=O)O
• InChI: InChI=1S/C66H120N16O25S2/c1-51(83)78(101)26-12-4-8-21-69-53(84)16-17-57(88)79(102)28-14-6-11-25-77(66(2,3)107-82(38-42-105-39-20-67)60(91)49-109-50-64(98)99)56(87)18-19-58(89)80(103)27-13-5-9-22-71-55(86)47-108-48-59(90)81(104)37-41-106-40-24-72-65(100)52(68)15-7-10-23-70-54(85)43-73-29-31-74(44-61(92)93)33-35-76(46-63(96)97)36-34-75(32-30-73)45-62(94)95/h52,101-104H,4-50,67-68H2,1-3H3,(H,69,84)(H,70,85)(H,71,86)(H,72,100)(H,92,93)(H,94,95)(H,96,97)(H,98,99)/t52-/m0/s1
• InChIKey: QJTWBLUMSCEJEB-MPLRIKRWSA-N
• XLogP: -2.75
• TPSA: 561.07 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 60
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1601.91
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167136964) is 2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CSCC(=O)N(O)CCOCCNC(=O)[C@@H](N)CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)(C)ON(CCOCCN)C(=O)CSCC(=O)O.

What is the InChIKey of 2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is QJTWBLUMSCEJEB-MPLRIKRWSA-N. The full InChI is InChI=1S/C66H120N16O25S2/c1-51(83)78(101)26-12-4-8-21-69-53(84)16-17-57(88)79(102)28-14-6-11-25-77(66(2,3)107-82(38-42-105-39-20-67)60(91)49-109-50-64(98)99)56(87)18-19-58(89)80(103)27-13-5-9-22-71-55(86)47-108-48-59(90)81(104)37-41-106-40-24-72-65(100)52(68)15-7-10-23-70-54(85)43-73-29-31-74(44-61(92)93)33-35-76(46-63(96)97)36-34-75(32-30-73)45-62(94)95/h52,101-104H,4-50,67-68H2,1-3H3,(H,69,84)(H,70,85)(H,71,86)(H,72,100)(H,92,93)(H,94,95)(H,96,97)(H,98,99)/t52-/m0/s1.

What are the key properties of 2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1601.91 g/mol, XLogP of -2.75, 60 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167136964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).