N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide

C40H44N4O8 — CID 177088398

IUPACN,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide
SMILESCOc1cccc(CN(Cc2cccc(CO)c2)C(=O)CN2CC(=O)N(CC(=O)N(Cc3cccc(CO)c3)Cc3cccc(CO)c3)CC2=O)c1
InChIInChI=1S/C40H44N4O8/c1-52-36-13-5-9-32(17-36)21-42(20-31-8-4-12-35(16-31)28-47)38(49)23-44-25-39(50)43(24-40(44)51)22-37(48)41(18-29-6-2-10-33(14-29)26-45)19-30-7-3-11-34(15-30)27-46/h2-17,45-47H,18-28H2,1H3
InChIKeyHEGWDBZBMYQFBP-UHFFFAOYSA-N
MW708.81 g/mol
LogP2.60
Rot. Bonds16

About N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide

N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide (PubChem CID 177088398) has the molecular formula C40H44N4O8 and a molecular weight of 708.81 g/mol. Its IUPAC name is N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide
PubChem CID177088398
Molecular FormulaC40H44N4O8
Molecular Weight708.81 g/mol
Exact Mass708.32
IUPAC NameN,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide
SMILESCOc1cccc(CN(Cc2cccc(CO)c2)C(=O)CN2CC(=O)N(CC(=O)N(Cc3cccc(CO)c3)Cc3cccc(CO)c3)CC2=O)c1
InChIInChI=1S/C40H44N4O8/c1-52-36-13-5-9-32(17-36)21-42(20-31-8-4-12-35(16-31)28-47)38(49)23-44-25-39(50)43(24-40(44)51)22-37(48)41(18-29-6-2-10-33(14-29)26-45)19-30-7-3-11-34(15-30)27-46/h2-17,45-47H,18-28H2,1H3
InChIKeyHEGWDBZBMYQFBP-UHFFFAOYSA-N
XLogP2.60
TPSA151.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.81
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide with MolForge

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Related Compounds

4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid
CID 175572183
(3-methoxyphenyl)(113C)methanol
CID 11593446
N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 168975861
N-[(3-methoxyphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630648
N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 46998798
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexan-1-one
CID 62614928
2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid
CID 154744659
2-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 128982918
2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide
CID 39357859
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904141
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylacetamide
CID 50981672
2-[(3,5-dimethoxyphenyl)methyl-[2-(3-methoxyphenyl)acetyl]amino]acetic acid
CID 119197685

Frequently Asked Questions

What is the IUPAC name of N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide?
The IUPAC name of N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide (CID 177088398) is N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide.
What is the SMILES notation for N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide?
The canonical SMILES for N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide is COc1cccc(CN(Cc2cccc(CO)c2)C(=O)CN2CC(=O)N(CC(=O)N(Cc3cccc(CO)c3)Cc3cccc(CO)c3)CC2=O)c1.
What is the InChIKey of N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide?
The InChIKey is HEGWDBZBMYQFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O8/c1-52-36-13-5-9-32(17-36)21-42(20-31-8-4-12-35(16-31)28-47)38(49)23-44-25-39(50)43(24-40(44)51)22-37(48)41(18-29-6-2-10-33(14-29)26-45)19-30-7-3-11-34(15-30)27-46/h2-17,45-47H,18-28H2,1H3.
What are the key properties of N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide?
N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide has a molecular weight of 708.81 g/mol, XLogP of 2.60, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide is sourced from PubChem (CID 177088398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).