2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid

C34H38N8O10 — CID 54293463

IUPAC2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid
SMILESCn1c(=O)n(C(C(=O)O)N2CCN(C(=O)OCc3ccccc3)CC2)c(=O)c2c1ncn2C(C(=O)O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C34H38N8O10/c1-36-26-25(41(22-35-26)27(30(44)45)37-12-16-39(17-13-37)33(49)51-20-23-8-4-2-5-9-23)29(43)42(32(36)48)28(31(46)47)38-14-18-40(19-15-38)34(50)52-21-24-10-6-3-7-11-24/h2-11,22,27-28H,12-21H2,1H3,(H,44,45)(H,46,47)
InChIKeyRZDMKEUIFVPKFX-UHFFFAOYSA-N
MW718.72 g/mol
LogP0.97
Rot. Bonds10

About 2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid

2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid (PubChem CID 54293463) has the molecular formula C34H38N8O10 and a molecular weight of 718.72 g/mol. Its IUPAC name is 2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid
PubChem CID54293463
Molecular FormulaC34H38N8O10
Molecular Weight718.72 g/mol
Exact Mass718.27
IUPAC Name2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid
SMILESCn1c(=O)n(C(C(=O)O)N2CCN(C(=O)OCc3ccccc3)CC2)c(=O)c2c1ncn2C(C(=O)O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C34H38N8O10/c1-36-26-25(41(22-35-26)27(30(44)45)37-12-16-39(17-13-37)33(49)51-20-23-8-4-2-5-9-23)29(43)42(32(36)48)28(31(46)47)38-14-18-40(19-15-38)34(50)52-21-24-10-6-3-7-11-24/h2-11,22,27-28H,12-21H2,1H3,(H,44,45)(H,46,47)
InChIKeyRZDMKEUIFVPKFX-UHFFFAOYSA-N
XLogP0.97
TPSA201.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.72
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid (CID 54293463) is 2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid is Cn1c(=O)n(C(C(=O)O)N2CCN(C(=O)OCc3ccccc3)CC2)c(=O)c2c1ncn2C(C(=O)O)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid?
The InChIKey is RZDMKEUIFVPKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O10/c1-36-26-25(41(22-35-26)27(30(44)45)37-12-16-39(17-13-37)33(49)51-20-23-8-4-2-5-9-23)29(43)42(32(36)48)28(31(46)47)38-14-18-40(19-15-38)34(50)52-21-24-10-6-3-7-11-24/h2-11,22,27-28H,12-21H2,1H3,(H,44,45)(H,46,47).
What are the key properties of 2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid?
2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid has a molecular weight of 718.72 g/mol, XLogP of 0.97, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 54293463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).