5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylethyl]carbamoylamino]pentanedioic acid;methane

C77H110As4N12O35S4 — CID 158548126

About 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylethyl]carbamoylamino]pentanedioic acid;methane

5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylethyl]carbamoylamino]pentanedioic acid;methane (PubChem CID 158548126) has the molecular formula C77H110As4N12O35S4 and a molecular weight of 2191.73 g/mol. Its IUPAC name is 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylethyl]carbamoylamino]pentanedioic acid;methane.

Molecular Properties

• Compound Name: 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylethyl]carbamoylamino]pentanedioic acid;methane
• PubChem CID: 158548126
• Molecular Formula: C77H110As4N12O35S4
• Molecular Weight: 2191.73 g/mol
• Exact Mass: 2190.29
• IUPAC Name: 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylethyl]carbamoylamino]pentanedioic acid;methane
• SMILES: C.CC(C)C(N)C(=O)CC(C(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(=O)CCC(=O)O)C(C)O.NC(CCC(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(=O)CCC(=O)O)C(=O)O.NCC(=O)CCC(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(=O)O.O=C(O)CCC(NC(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C24H36AsN3O9S.C19H26AsN3O9S.C17H22AsN3O10S.C16H22AsN3O7S.CH4/c1-13(2)23(26)20(31)10-15(14(3)29)24(35)28-18(19(30)8-9-22(33)34)11-38-12-21(32)27-17-7-5-4-6-16(17)25(36)37;21-12(19(29)30)5-7-16(25)23-14(15(24)6-8-18(27)28)9-33-10-17(26)22-13-4-2-1-3-11(13)20(31)32;22-13(19-10-4-2-1-3-9(10)18(30)31)8-32-7-12(16(27)28)21-17(29)20-11(15(25)26)5-6-14(23)24;18-7-10(21)5-6-14(22)20-13(16(24)25)8-28-9-15(23)19-12-4-2-1-3-11(12)17(26)27;/h4-7,13-15,18,23,29,36-37H,8-12,26H2,1-3H3,(H,27,32)(H,28,35)(H,33,34);1-4,12,14,31-32H,5-10,21H2,(H,22,26)(H,23,25)(H,27,28)(H,29,30);1-4,11-12,30-31H,5-8H2,(H,19,22)(H,23,24)(H,25,26)(H,27,28)(H2,20,21,29);1-4,13,26-27H,5-9,18H2,(H,19,23)(H,20,22)(H,24,25);1H4
• InChIKey: HPJPHHNFTREEIU-UHFFFAOYSA-N
• XLogP: -6.29
• TPSA: 834.34 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 35
• Rotatable Bonds: 57
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2191.73
LogP ≤ 5	-6.29
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylethyl]carbamoylamino]pentanedioic acid;methane?

The IUPAC name of 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylethyl]carbamoylamino]pentanedioic acid;methane (CID 158548126) is 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylethyl]carbamoylamino]pentanedioic acid;methane.

What is the SMILES notation for 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylethyl]carbamoylamino]pentanedioic acid;methane?

The canonical SMILES for 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylethyl]carbamoylamino]pentanedioic acid;methane is C.CC(C)C(N)C(=O)CC(C(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(=O)CCC(=O)O)C(C)O.NC(CCC(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(=O)CCC(=O)O)C(=O)O.NCC(=O)CCC(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(=O)O.O=C(O)CCC(NC(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(=O)O)C(=O)O.

What is the InChIKey of 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylethyl]carbamoylamino]pentanedioic acid;methane?

The InChIKey is HPJPHHNFTREEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36AsN3O9S.C19H26AsN3O9S.C17H22AsN3O10S.C16H22AsN3O7S.CH4/c1-13(2)23(26)20(31)10-15(14(3)29)24(35)28-18(19(30)8-9-22(33)34)11-38-12-21(32)27-17-7-5-4-6-16(17)25(36)37;21-12(19(29)30)5-7-16(25)23-14(15(24)6-8-18(27)28)9-33-10-17(26)22-13-4-2-1-3-11(13)20(31)32;22-13(19-10-4-2-1-3-9(10)18(30)31)8-32-7-12(16(27)28)21-17(29)20-11(15(25)26)5-6-14(23)24;18-7-10(21)5-6-14(22)20-13(16(24)25)8-28-9-15(23)19-12-4-2-1-3-11(12)17(26)27;/h4-7,13-15,18,23,29,36-37H,8-12,26H2,1-3H3,(H,27,32)(H,28,35)(H,33,34);1-4,12,14,31-32H,5-10,21H2,(H,22,26)(H,23,25)(H,27,28)(H,29,30);1-4,11-12,30-31H,5-8H2,(H,19,22)(H,23,24)(H,25,26)(H,27,28)(H2,20,21,29);1-4,13,26-27H,5-9,18H2,(H,19,23)(H,20,22)(H,24,25);1H4.

What are the key properties of 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylethyl]carbamoylamino]pentanedioic acid;methane?

5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylethyl]carbamoylamino]pentanedioic acid;methane has a molecular weight of 2191.73 g/mol, XLogP of -6.29, 57 rotatable bonds, 28 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylethyl]carbamoylamino]pentanedioic acid;methane is sourced from PubChem (CID 158548126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).