N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane

C97H169N13O28 — CID 161271984

About N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane

N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane (PubChem CID 161271984) has the molecular formula C97H169N13O28 and a molecular weight of 1965.48 g/mol. Its IUPAC name is N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane.

Molecular Properties

• Compound Name: N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane
• PubChem CID: 161271984
• Molecular Formula: C97H169N13O28
• Molecular Weight: 1965.48 g/mol
• Exact Mass: 1964.22
• IUPAC Name: N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane
• SMILES: C.C.C=C1CC(N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC(=O)O1.CC(=O)N(O)CCCCCCC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCCC(C)C.CCCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(C)C)ccc2O)COC=O)c1.CCN(CCN(CCN(C)CC(=O)O)CC(C)(C)C)CC(=O)O.O=C=O
• InChI: InChI=1S/C30H56N4O8.C28H40N2O6.C20H32N4O8.C16H33N3O4.CO2.2CH4/c1-25(2)15-9-4-6-13-23-34(42)30(39)20-18-28(37)31-21-11-8-14-24-33(41)29(38)19-17-27(36)16-10-5-7-12-22-32(40)26(3)35;1-4-5-22-8-10-27(33)25(14-22)17-30(19-36-20-31)13-12-29(18-28(34)35)16-24-15-23(7-6-21(2)3)9-11-26(24)32;1-15-10-16(11-20(31)32-15)24-8-6-22(13-18(27)28)4-2-21(12-17(25)26)3-5-23(7-9-24)14-19(29)30;1-6-18(12-15(22)23)9-10-19(13-16(2,3)4)8-7-17(5)11-14(20)21;2-1-3;;/h25,40-42H,4-24H2,1-3H3,(H,31,37);8-11,14-15,20-21,32-33H,4-7,12-13,16-19H2,1-3H3,(H,34,35);16H,1-14H2,(H,25,26)(H,27,28)(H,29,30);6-13H2,1-5H3,(H,20,21)(H,22,23);;2*1H4
• InChIKey: VDYCOQLDYWRKEC-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 547.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 62
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1965.48
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane?

The IUPAC name of N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane (CID 161271984) is N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane.

What is the SMILES notation for N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane?

The canonical SMILES for N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane is C.C.C=C1CC(N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC(=O)O1.CC(=O)N(O)CCCCCCC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCCC(C)C.CCCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(C)C)ccc2O)COC=O)c1.CCN(CCN(CCN(C)CC(=O)O)CC(C)(C)C)CC(=O)O.O=C=O.

What is the InChIKey of N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane?

The InChIKey is VDYCOQLDYWRKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N4O8.C28H40N2O6.C20H32N4O8.C16H33N3O4.CO2.2CH4/c1-25(2)15-9-4-6-13-23-34(42)30(39)20-18-28(37)31-21-11-8-14-24-33(41)29(38)19-17-27(36)16-10-5-7-12-22-32(40)26(3)35;1-4-5-22-8-10-27(33)25(14-22)17-30(19-36-20-31)13-12-29(18-28(34)35)16-24-15-23(7-6-21(2)3)9-11-26(24)32;1-15-10-16(11-20(31)32-15)24-8-6-22(13-18(27)28)4-2-21(12-17(25)26)3-5-23(7-9-24)14-19(29)30;1-6-18(12-15(22)23)9-10-19(13-16(2,3)4)8-7-17(5)11-14(20)21;2-1-3;;/h25,40-42H,4-24H2,1-3H3,(H,31,37);8-11,14-15,20-21,32-33H,4-7,12-13,16-19H2,1-3H3,(H,34,35);16H,1-14H2,(H,25,26)(H,27,28)(H,29,30);6-13H2,1-5H3,(H,20,21)(H,22,23);;2*1H4.

What are the key properties of N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane?

N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane has a molecular weight of 1965.48 g/mol, XLogP of 8.92, 62 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-(7-methyloctyl)butanediamide;2-[4,10-bis(carboxymethyl)-7-(2-methylidene-6-oxooxan-4-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbon dioxide;2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-(2,2-dimethylpropyl)amino]ethyl-methylamino]acetic acid;2-[2-[formyloxymethyl-[(2-hydroxy-5-propylphenyl)methyl]amino]ethyl-[[2-hydroxy-5-(3-methylbutyl)phenyl]methyl]amino]acetic acid;methane is sourced from PubChem (CID 161271984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).