N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide

C35H48N6O10 — CID 142090829

About N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide

N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide (PubChem CID 142090829) has the molecular formula C35H48N6O10 and a molecular weight of 712.80 g/mol. Its IUPAC name is N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide
• PubChem CID: 142090829
• Molecular Formula: C35H48N6O10
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.34
• IUPAC Name: N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide
• SMILES: CCCC(C(=O)NCC(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1)N(C)C(=O)CNC(=O)Cc1cc(OC)cc(OCCCO)c1
• InChI: InChI=1S/C35H48N6O10/c1-6-11-27(41(4)31(46)22-36-29(44)18-23-16-25(50-5)19-26(17-23)51-15-10-14-42)33(47)37-20-28(43)34(48)38-21-30(45)39-32(35(49)40(2)3)24-12-8-7-9-13-24/h7-9,12-13,16-17,19,27,32,42H,6,10-11,14-15,18,20-22H2,1-5H3,(H,36,44)(H,37,47)(H,38,48)(H,39,45)
• InChIKey: BGKWBPLCJJZAJV-UHFFFAOYSA-N
• XLogP: -0.51
• TPSA: 212.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.80
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide?

The IUPAC name of N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide (CID 142090829) is N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide.

What is the SMILES notation for N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide?

The canonical SMILES for N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide is CCCC(C(=O)NCC(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1)N(C)C(=O)CNC(=O)Cc1cc(OC)cc(OCCCO)c1.

What is the InChIKey of N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide?

The InChIKey is BGKWBPLCJJZAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O10/c1-6-11-27(41(4)31(46)22-36-29(44)18-23-16-25(50-5)19-26(17-23)51-15-10-14-42)33(47)37-20-28(43)34(48)38-21-30(45)39-32(35(49)40(2)3)24-12-8-7-9-13-24/h7-9,12-13,16-17,19,27,32,42H,6,10-11,14-15,18,20-22H2,1-5H3,(H,36,44)(H,37,47)(H,38,48)(H,39,45).

What are the key properties of N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide?

N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide has a molecular weight of 712.80 g/mol, XLogP of -0.51, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide is sourced from PubChem (CID 142090829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).