2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C50H75N9O18 — CID 167586709

About 2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 167586709) has the molecular formula C50H75N9O18 and a molecular weight of 1090.19 g/mol. Its IUPAC name is 2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 167586709
• Molecular Formula: C50H75N9O18
• Molecular Weight: 1090.19 g/mol
• Exact Mass: 1089.52
• IUPAC Name: 2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCCC(=O)CCC(=O)N(O)CCCCCNc1c(NCc2ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)c(=O)c1=O
• InChI: InChI=1S/C50H75N9O18/c1-33(60)57(75)29-12-4-8-26-51-39(62)22-24-41(64)59(77)30-11-3-2-6-14-36(61)20-23-40(63)58(76)31-13-5-9-27-52-43-44(46(68)45(43)67)54-32-34-16-18-35(19-17-34)47(69)53-28-10-7-15-37(48(70)71)55-50(74)56-38(49(72)73)21-25-42(65)66/h16-19,37-38,52,54,75-77H,2-15,20-32H2,1H3,(H,51,62)(H,53,69)(H,65,66)(H,70,71)(H,72,73)(H2,55,56,74)
• InChIKey: HAOSDKFGPAEBOU-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 408.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.19
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 167586709) is 2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCCC(=O)CCC(=O)N(O)CCCCCNc1c(NCc2ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)c(=O)c1=O.

What is the InChIKey of 2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is HAOSDKFGPAEBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H75N9O18/c1-33(60)57(75)29-12-4-8-26-51-39(62)22-24-41(64)59(77)30-11-3-2-6-14-36(61)20-23-40(63)58(76)31-13-5-9-27-52-43-44(46(68)45(43)67)54-32-34-16-18-35(19-17-34)47(69)53-28-10-7-15-37(48(70)71)55-50(74)56-38(49(72)73)21-25-42(65)66/h16-19,37-38,52,54,75-77H,2-15,20-32H2,1H3,(H,51,62)(H,53,69)(H,65,66)(H,70,71)(H,72,73)(H2,55,56,74).

What are the key properties of 2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1090.19 g/mol, XLogP of 2.49, 42 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 167586709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).