2-[(2-aminooxyacetyl)amino]-3-[(2-nitrophenyl)disulfanyl]propanoic acid;5-aminooxy-2-[[[5-[[1-[[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxopentanoic acid;[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate;deuteriomethane

C94H134Cl2N10O26S5 — CID 158830175

About 2-[(2-aminooxyacetyl)amino]-3-[(2-nitrophenyl)disulfanyl]propanoic acid;5-aminooxy-2-[[[5-[[1-[[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxopentanoic acid;[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate;deuteriomethane

2-[(2-aminooxyacetyl)amino]-3-[(2-nitrophenyl)disulfanyl]propanoic acid;5-aminooxy-2-[[[5-[[1-[[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxopentanoic acid;[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate;deuteriomethane (PubChem CID 158830175) has the molecular formula C94H134Cl2N10O26S5 and a molecular weight of 2052.40 g/mol. Its IUPAC name is 2-[(2-aminooxyacetyl)amino]-3-[(2-nitrophenyl)disulfanyl]propanoic acid;5-aminooxy-2-[[[5-[[1-[[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxopentanoic acid;[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate;deuteriomethane.

Molecular Properties

• Compound Name: 2-[(2-aminooxyacetyl)amino]-3-[(2-nitrophenyl)disulfanyl]propanoic acid;5-aminooxy-2-[[[5-[[1-[[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxopentanoic acid;[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate;deuteriomethane
• PubChem CID: 158830175
• Molecular Formula: C94H134Cl2N10O26S5
• Molecular Weight: 2052.40 g/mol
• Exact Mass: 2049.75
• IUPAC Name: 2-[(2-aminooxyacetyl)amino]-3-[(2-nitrophenyl)disulfanyl]propanoic acid;5-aminooxy-2-[[[5-[[1-[[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxopentanoic acid;[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate;deuteriomethane
• SMILES: C/C1=C\C=C\C(C)C2(O)CC(OC(=O)N2)C(C)C2OC2(C)C(OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\C(C)C2(O)CC(OC(=O)N2)C(C)C2OC2(C)C(OC(=O)C(C)N(C)C(=O)CCC(C)(C)SSCC(CC(=O)CON)C(=O)O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.NOCC(=O)NC(CSSc1ccccc1[N+](=O)[O-])C(=O)O.[2H]C
• InChI: InChI=1S/C44H63ClN4O12S2.C38H54ClN3O8S.C11H13N3O6S2.CH4/c1-24-12-11-13-26(3)44(57)21-33(59-41(56)47-44)27(4)38-43(8,61-38)34(20-36(52)49(10)32-18-29(16-24)17-25(2)37(32)45)60-40(55)28(5)48(9)35(51)14-15-42(6,7)63-62-23-30(39(53)54)19-31(50)22-58-46;1-21-12-11-13-23(3)38(47)20-28(48-35(46)40-38)24(4)33-37(8,50-33)29(49-34(45)25(5)41(9)30(43)14-15-36(6,7)51)19-31(44)42(10)27-18-26(16-21)17-22(2)32(27)39;12-20-5-10(15)13-7(11(16)17)6-21-22-9-4-2-1-3-8(9)14(18)19;/h11-13,17-18,26-28,30,33-34,38,57H,14-16,19-23,46H2,1-10H3,(H,47,56)(H,53,54);11-13,17-18,23-25,28-29,33,47,51H,14-16,19-20H2,1-10H3,(H,40,46);1-4,7H,5-6,12H2,(H,13,15)(H,16,17);1H4/b13-11+,24-12+;13-11+,21-12+;;/i;;;1D
• InChIKey: IWYFXIXZGRNIJW-HMEACIFMSA-N
• XLogP: 13.28
• TPSA: 510.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2052.40
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminooxyacetyl)amino]-3-[(2-nitrophenyl)disulfanyl]propanoic acid;5-aminooxy-2-[[[5-[[1-[[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxopentanoic acid;[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate;deuteriomethane?

The IUPAC name of 2-[(2-aminooxyacetyl)amino]-3-[(2-nitrophenyl)disulfanyl]propanoic acid;5-aminooxy-2-[[[5-[[1-[[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxopentanoic acid;[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate;deuteriomethane (CID 158830175) is 2-[(2-aminooxyacetyl)amino]-3-[(2-nitrophenyl)disulfanyl]propanoic acid;5-aminooxy-2-[[[5-[[1-[[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxopentanoic acid;[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate;deuteriomethane.

What is the SMILES notation for 2-[(2-aminooxyacetyl)amino]-3-[(2-nitrophenyl)disulfanyl]propanoic acid;5-aminooxy-2-[[[5-[[1-[[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxopentanoic acid;[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate;deuteriomethane?

The canonical SMILES for 2-[(2-aminooxyacetyl)amino]-3-[(2-nitrophenyl)disulfanyl]propanoic acid;5-aminooxy-2-[[[5-[[1-[[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxopentanoic acid;[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate;deuteriomethane is C/C1=C\C=C\C(C)C2(O)CC(OC(=O)N2)C(C)C2OC2(C)C(OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\C(C)C2(O)CC(OC(=O)N2)C(C)C2OC2(C)C(OC(=O)C(C)N(C)C(=O)CCC(C)(C)SSCC(CC(=O)CON)C(=O)O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.NOCC(=O)NC(CSSc1ccccc1[N+](=O)[O-])C(=O)O.[2H]C.

What is the InChIKey of 2-[(2-aminooxyacetyl)amino]-3-[(2-nitrophenyl)disulfanyl]propanoic acid;5-aminooxy-2-[[[5-[[1-[[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxopentanoic acid;[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate;deuteriomethane?

The InChIKey is IWYFXIXZGRNIJW-HMEACIFMSA-N. The full InChI is InChI=1S/C44H63ClN4O12S2.C38H54ClN3O8S.C11H13N3O6S2.CH4/c1-24-12-11-13-26(3)44(57)21-33(59-41(56)47-44)27(4)38-43(8,61-38)34(20-36(52)49(10)32-18-29(16-24)17-25(2)37(32)45)60-40(55)28(5)48(9)35(51)14-15-42(6,7)63-62-23-30(39(53)54)19-31(50)22-58-46;1-21-12-11-13-23(3)38(47)20-28(48-35(46)40-38)24(4)33-37(8,50-33)29(49-34(45)25(5)41(9)30(43)14-15-36(6,7)51)19-31(44)42(10)27-18-26(16-21)17-22(2)32(27)39;12-20-5-10(15)13-7(11(16)17)6-21-22-9-4-2-1-3-8(9)14(18)19;/h11-13,17-18,26-28,30,33-34,38,57H,14-16,19-23,46H2,1-10H3,(H,47,56)(H,53,54);11-13,17-18,23-25,28-29,33,47,51H,14-16,19-20H2,1-10H3,(H,40,46);1-4,7H,5-6,12H2,(H,13,15)(H,16,17);1H4/b13-11+,24-12+;13-11+,21-12+;;/i;;;1D.

What are the key properties of 2-[(2-aminooxyacetyl)amino]-3-[(2-nitrophenyl)disulfanyl]propanoic acid;5-aminooxy-2-[[[5-[[1-[[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxopentanoic acid;[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate;deuteriomethane?

2-[(2-aminooxyacetyl)amino]-3-[(2-nitrophenyl)disulfanyl]propanoic acid;5-aminooxy-2-[[[5-[[1-[[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxopentanoic acid;[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate;deuteriomethane has a molecular weight of 2052.40 g/mol, XLogP of 13.28, 30 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-aminooxyacetyl)amino]-3-[(2-nitrophenyl)disulfanyl]propanoic acid;5-aminooxy-2-[[[5-[[1-[[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxopentanoic acid;[(16E,18E)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate;deuteriomethane is sourced from PubChem (CID 158830175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).