methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate

C88H131N17O38 — CID 158561658

About methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate

methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate (PubChem CID 158561658) has the molecular formula C88H131N17O38 and a molecular weight of 2035.10 g/mol. Its IUPAC name is methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate
• PubChem CID: 158561658
• Molecular Formula: C88H131N17O38
• Molecular Weight: 2035.10 g/mol
• Exact Mass: 2033.88
• IUPAC Name: methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate
• SMILES: CCC(=O)NCC(=O)N(CC(=O)CCC(=O)NCC(=O)CCC(CCC(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CC)(CCC(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CC)CCC(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CN)CC(=O)OC
• InChI: InChI=1S/C88H131N17O38/c1-10-66(116)94-38-76(126)100(50-82(132)138-4)44-60(110)13-19-69(119)90-34-56(106)25-29-88(30-26-57(107)35-91-70(120)20-14-61(111)45-101(51-83(133)139-5)77(127)39-95-67(117)11-2,31-27-58(108)36-92-71(121)21-15-62(112)46-102(52-84(134)140-6)78(128)40-96-68(118)12-3)32-28-59(109)37-93-72(122)22-16-63(113)47-103(53-85(135)141-7)79(129)41-97-73(123)23-17-64(114)48-104(54-86(136)142-8)80(130)42-98-74(124)24-18-65(115)49-105(55-87(137)143-9)81(131)43-99-75(125)33-89/h10-55,89H2,1-9H3,(H,90,119)(H,91,120)(H,92,121)(H,93,122)(H,94,116)(H,95,117)(H,96,118)(H,97,123)(H,98,124)(H,99,125)
• InChIKey: DINVGAHKFOFNFD-UHFFFAOYSA-N
• XLogP: -9.17
• TPSA: 767.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 78
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2035.10
LogP ≤ 5	-9.17
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate (CID 158561658) is methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate is CCC(=O)NCC(=O)N(CC(=O)CCC(=O)NCC(=O)CCC(CCC(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CC)(CCC(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CC)CCC(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CN)CC(=O)OC.

What is the InChIKey of methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate?

The InChIKey is DINVGAHKFOFNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H131N17O38/c1-10-66(116)94-38-76(126)100(50-82(132)138-4)44-60(110)13-19-69(119)90-34-56(106)25-29-88(30-26-57(107)35-91-70(120)20-14-61(111)45-101(51-83(133)139-5)77(127)39-95-67(117)11-2,31-27-58(108)36-92-71(121)21-15-62(112)46-102(52-84(134)140-6)78(128)40-96-68(118)12-3)32-28-59(109)37-93-72(122)22-16-63(113)47-103(53-85(135)141-7)79(129)41-97-73(123)23-17-64(114)48-104(54-86(136)142-8)80(130)42-98-74(124)24-18-65(115)49-105(55-87(137)143-9)81(131)43-99-75(125)33-89/h10-55,89H2,1-9H3,(H,90,119)(H,91,120)(H,92,121)(H,93,122)(H,94,116)(H,95,117)(H,96,118)(H,97,123)(H,98,124)(H,99,125).

What are the key properties of methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate?

methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate has a molecular weight of 2035.10 g/mol, XLogP of -9.17, 78 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate is sourced from PubChem (CID 158561658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).