2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane

C27H35N3O4 — CID 143158990

IUPAC2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane
SMILESCCCCC.Cc1ccc(C(C(=O)O)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2C)cn1
InChIInChI=1S/C22H23N3O4.C5H12/c1-12-7-8-16(11-23-12)19(22(28)29)25-13(2)20(26)24-18(21(25)27)17-9-14-5-3-4-6-15(14)10-17;1-3-5-4-2/h3-8,11,13,17-19H,9-10H2,1-2H3,(H,24,26)(H,28,29);3-5H2,1-2H3/t13-,18-,19?;/m1./s1
InChIKeyIMWAKXIDNREVEV-LFHHKQMYSA-N
MW465.59 g/mol
LogP3.84
Rot. Bonds6

About 2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane

2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane (PubChem CID 143158990) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane.

Molecular Properties

Compound Name2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane
PubChem CID143158990
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane
SMILESCCCCC.Cc1ccc(C(C(=O)O)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2C)cn1
InChIInChI=1S/C22H23N3O4.C5H12/c1-12-7-8-16(11-23-12)19(22(28)29)25-13(2)20(26)24-18(21(25)27)17-9-14-5-3-4-6-15(14)10-17;1-3-5-4-2/h3-8,11,13,17-19H,9-10H2,1-2H3,(H,24,26)(H,28,29);3-5H2,1-2H3/t13-,18-,19?;/m1./s1
InChIKeyIMWAKXIDNREVEV-LFHHKQMYSA-N
XLogP3.84
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane?
The IUPAC name of 2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane (CID 143158990) is 2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane.
What is the SMILES notation for 2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane?
The canonical SMILES for 2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane is CCCCC.Cc1ccc(C(C(=O)O)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2C)cn1.
What is the InChIKey of 2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane?
The InChIKey is IMWAKXIDNREVEV-LFHHKQMYSA-N. The full InChI is InChI=1S/C22H23N3O4.C5H12/c1-12-7-8-16(11-23-12)19(22(28)29)25-13(2)20(26)24-18(21(25)27)17-9-14-5-3-4-6-15(14)10-17;1-3-5-4-2/h3-8,11,13,17-19H,9-10H2,1-2H3,(H,24,26)(H,28,29);3-5H2,1-2H3/t13-,18-,19?;/m1./s1.
What are the key properties of 2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane?
2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane has a molecular weight of 465.59 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3,6-dioxopiperazin-1-yl]-2-(6-methyl-3-pyridinyl)acetic acid;pentane is sourced from PubChem (CID 143158990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).