2-[(2-aminooxyacetyl)amino]-3-[[5-[[1-[[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]propanoic acid

C44H66ClN5O14S2 — CID 144693509

About 2-[(2-aminooxyacetyl)amino]-3-[[5-[[1-[[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]propanoic acid

2-[(2-aminooxyacetyl)amino]-3-[[5-[[1-[[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]propanoic acid (PubChem CID 144693509) has the molecular formula C44H66ClN5O14S2 and a molecular weight of 988.62 g/mol. Its IUPAC name is 2-[(2-aminooxyacetyl)amino]-3-[[5-[[1-[[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2-aminooxyacetyl)amino]-3-[[5-[[1-[[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]propanoic acid
• PubChem CID: 144693509
• Molecular Formula: C44H66ClN5O14S2
• Molecular Weight: 988.62 g/mol
• Exact Mass: 987.37
• IUPAC Name: 2-[(2-aminooxyacetyl)amino]-3-[[5-[[1-[[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]propanoic acid
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)SSCC(NC(=O)CON)C(=O)O)C1(C)OC1C(C)C(OC)CC(O)(NC=O)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C44H66ClN5O14S2/c1-25-13-12-14-33(61-11)44(58,47-24-51)21-32(60-10)26(2)39-43(6,64-39)34(20-37(54)50(8)30-18-28(17-25)19-31(59-9)38(30)45)63-41(57)27(3)49(7)36(53)15-16-42(4,5)66-65-23-29(40(55)56)48-35(52)22-62-46/h12-14,18-19,24,26-27,29,32-34,39,58H,15-17,20-23,46H2,1-11H3,(H,47,51)(H,48,52)(H,55,56)/b14-12+,25-13+
• InChIKey: HRLCMGOXXWBKBQ-KDGPUJCSSA-N
• XLogP: 3.57
• TPSA: 258.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.62
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminooxyacetyl)amino]-3-[[5-[[1-[[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]propanoic acid?

The IUPAC name of 2-[(2-aminooxyacetyl)amino]-3-[[5-[[1-[[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]propanoic acid (CID 144693509) is 2-[(2-aminooxyacetyl)amino]-3-[[5-[[1-[[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]propanoic acid.

What is the SMILES notation for 2-[(2-aminooxyacetyl)amino]-3-[[5-[[1-[[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]propanoic acid?

The canonical SMILES for 2-[(2-aminooxyacetyl)amino]-3-[[5-[[1-[[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]propanoic acid is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)SSCC(NC(=O)CON)C(=O)O)C1(C)OC1C(C)C(OC)CC(O)(NC=O)C(OC)/C=C/C=C(\C)C2.

What is the InChIKey of 2-[(2-aminooxyacetyl)amino]-3-[[5-[[1-[[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]propanoic acid?

The InChIKey is HRLCMGOXXWBKBQ-KDGPUJCSSA-N. The full InChI is InChI=1S/C44H66ClN5O14S2/c1-25-13-12-14-33(61-11)44(58,47-24-51)21-32(60-10)26(2)39-43(6,64-39)34(20-37(54)50(8)30-18-28(17-25)19-31(59-9)38(30)45)63-41(57)27(3)49(7)36(53)15-16-42(4,5)66-65-23-29(40(55)56)48-35(52)22-62-46/h12-14,18-19,24,26-27,29,32-34,39,58H,15-17,20-23,46H2,1-11H3,(H,47,51)(H,48,52)(H,55,56)/b14-12+,25-13+.

What are the key properties of 2-[(2-aminooxyacetyl)amino]-3-[[5-[[1-[[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]propanoic acid?

2-[(2-aminooxyacetyl)amino]-3-[[5-[[1-[[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]propanoic acid has a molecular weight of 988.62 g/mol, XLogP of 3.57, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-aminooxyacetyl)amino]-3-[[5-[[1-[[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]propanoic acid is sourced from PubChem (CID 144693509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).