methyl 2-[[2-[[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]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate)

C125H190N28O58 — CID 160947987

About methyl 2-[[2-[[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]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate)

methyl 2-[[2-[[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]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate) (PubChem CID 160947987) has the molecular formula C125H190N28O58 and a molecular weight of 3013.03 g/mol. Its IUPAC name is methyl 2-[[2-[[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]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate).

Molecular Properties

• Compound Name: methyl 2-[[2-[[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]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate)
• PubChem CID: 160947987
• Molecular Formula: C125H190N28O58
• Molecular Weight: 3013.03 g/mol
• Exact Mass: 3011.28
• IUPAC Name: methyl 2-[[2-[[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]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate)
• SMILES: CCC(=O)NCC(=O)CCC(CCC(=O)CNC(=O)CC)(CCC(=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)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CN.COC(=O)CN(CC=O)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CN.COC(=O)CN(CC=O)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CN.COC(=O)CN(CC=O)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CN
• InChI: InChI=1S/C68H103N13O28.3C19H29N5O10/c1-8-52(90)70-28-44(82)19-23-68(24-20-45(83)29-71-53(91)9-2,25-21-46(84)30-72-54(92)10-3)26-22-47(85)31-73-55(93)15-11-48(86)36-78(40-64(102)106-4)60(98)32-74-56(94)16-12-49(87)37-79(41-65(103)107-5)61(99)33-75-57(95)17-13-50(88)38-80(42-66(104)108-6)62(100)34-76-58(96)18-14-51(89)39-81(43-67(105)109-7)63(101)35-77-59(97)27-69;3*1-33-18(31)11-23(5-6-25)16(29)8-21-14(27)4-3-13(26)10-24(12-19(32)34-2)17(30)9-22-15(28)7-20/h8-43,69H2,1-7H3,(H,70,90)(H,71,91)(H,72,92)(H,73,93)(H,74,94)(H,75,95)(H,76,96)(H,77,97);3*6H,3-5,7-12,20H2,1-2H3,(H,21,27)(H,22,28)
• InChIKey: SVJHXCXRCDTFTO-UHFFFAOYSA-N
• XLogP: -18.92
• TPSA: 1216.56 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 62
• Rotatable Bonds: 108
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3013.03
LogP ≤ 5	-18.92
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	62

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[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]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate)?

The IUPAC name of methyl 2-[[2-[[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]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate) (CID 160947987) is methyl 2-[[2-[[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]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate).

What is the SMILES notation for methyl 2-[[2-[[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]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate)?

The canonical SMILES for methyl 2-[[2-[[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]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate) is CCC(=O)NCC(=O)CCC(CCC(=O)CNC(=O)CC)(CCC(=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)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CN.COC(=O)CN(CC=O)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CN.COC(=O)CN(CC=O)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CN.COC(=O)CN(CC=O)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CN.

What is the InChIKey of methyl 2-[[2-[[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]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate)?

The InChIKey is SVJHXCXRCDTFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H103N13O28.3C19H29N5O10/c1-8-52(90)70-28-44(82)19-23-68(24-20-45(83)29-71-53(91)9-2,25-21-46(84)30-72-54(92)10-3)26-22-47(85)31-73-55(93)15-11-48(86)36-78(40-64(102)106-4)60(98)32-74-56(94)16-12-49(87)37-79(41-65(103)107-5)61(99)33-75-57(95)17-13-50(88)38-80(42-66(104)108-6)62(100)34-76-58(96)18-14-51(89)39-81(43-67(105)109-7)63(101)35-77-59(97)27-69;3*1-33-18(31)11-23(5-6-25)16(29)8-21-14(27)4-3-13(26)10-24(12-19(32)34-2)17(30)9-22-15(28)7-20/h8-43,69H2,1-7H3,(H,70,90)(H,71,91)(H,72,92)(H,73,93)(H,74,94)(H,75,95)(H,76,96)(H,77,97);3*6H,3-5,7-12,20H2,1-2H3,(H,21,27)(H,22,28).

What are the key properties of methyl 2-[[2-[[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]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate)?

methyl 2-[[2-[[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]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate) has a molecular weight of 3013.03 g/mol, XLogP of -18.92, 108 rotatable bonds, 18 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[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]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate) is sourced from PubChem (CID 160947987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).