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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid

C52H72As3N11O20S3 — CID 161460906

IUPAC5-[[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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
SMILESCC(C)C(N)C(=O)CC(C(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(=O)CCC(=O)O)C(C)O.C[As](O)c1ccc(NC(=O)CSc2nnnn2CC(=O)O)cc1.NCC(=O)CCC(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(=O)O
InChIInChI=1S/C24H36AsN3O9S.C16H22AsN3O7S.C12H14AsN5O4S/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;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;1-13(22)8-2-4-9(5-3-8)14-10(19)7-23-12-15-16-17-18(12)6-11(20)21/h4-7,13-15,18,23,29,36-37H,8-12,26H2,1-3H3,(H,27,32)(H,28,35)(H,33,34);1-4,13,26-27H,5-9,18H2,(H,19,23)(H,20,22)(H,24,25);2-5,22H,6-7H2,1H3,(H,14,19)(H,20,21)
InChIKeyWBUHRHMDZDKXSP-UHFFFAOYSA-N
MW1492.17 g/mol
LogP-3.88
Rot. Bonds36

About 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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic 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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid (PubChem CID 161460906) has the molecular formula C52H72As3N11O20S3 and a molecular weight of 1492.17 g/mol. Its IUPAC name is 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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name5-[[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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
PubChem CID161460906
Molecular FormulaC52H72As3N11O20S3
Molecular Weight1492.17 g/mol
Exact Mass1491.18
IUPAC Name5-[[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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
SMILESCC(C)C(N)C(=O)CC(C(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(=O)CCC(=O)O)C(C)O.C[As](O)c1ccc(NC(=O)CSc2nnnn2CC(=O)O)cc1.NCC(=O)CCC(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(=O)O
InChIInChI=1S/C24H36AsN3O9S.C16H22AsN3O7S.C12H14AsN5O4S/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;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;1-13(22)8-2-4-9(5-3-8)14-10(19)7-23-12-15-16-17-18(12)6-11(20)21/h4-7,13-15,18,23,29,36-37H,8-12,26H2,1-3H3,(H,27,32)(H,28,35)(H,33,34);1-4,13,26-27H,5-9,18H2,(H,19,23)(H,20,22)(H,24,25);2-5,22H,6-7H2,1H3,(H,14,19)(H,20,21)
InChIKeyWBUHRHMDZDKXSP-UHFFFAOYSA-N
XLogP-3.88
TPSA525.63 Ų
H-Bond Donors16
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001492.17
LogP ≤ 5-3.88
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

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
2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
CID 157270156
2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid
CID 142891258
2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
CID 5302586
N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 41201832
3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 35723023
CID 174007585
CID 174007585
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18746558
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18750352
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 18140670
2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-chloro-5-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10371050
N-[3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 3169643

Frequently Asked Questions

What is the IUPAC name of 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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The IUPAC name of 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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid (CID 161460906) is 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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid.
What is the SMILES notation for 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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The canonical SMILES for 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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid is CC(C)C(N)C(=O)CC(C(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(=O)CCC(=O)O)C(C)O.C[As](O)c1ccc(NC(=O)CSc2nnnn2CC(=O)O)cc1.NCC(=O)CCC(=O)NC(CSCC(=O)Nc1ccccc1[As](O)O)C(=O)O.
What is the InChIKey of 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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The InChIKey is WBUHRHMDZDKXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36AsN3O9S.C16H22AsN3O7S.C12H14AsN5O4S/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;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;1-13(22)8-2-4-9(5-3-8)14-10(19)7-23-12-15-16-17-18(12)6-11(20)21/h4-7,13-15,18,23,29,36-37H,8-12,26H2,1-3H3,(H,27,32)(H,28,35)(H,33,34);1-4,13,26-27H,5-9,18H2,(H,19,23)(H,20,22)(H,24,25);2-5,22H,6-7H2,1H3,(H,14,19)(H,20,21).
What are the key properties of 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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic 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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid has a molecular weight of 1492.17 g/mol, XLogP of -3.88, 36 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid is sourced from PubChem (CID 161460906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).