(2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide

C27H34N4O4 — CID 56950168

IUPAC(2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide
SMILESCC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)[n+]([O-])c1
InChIInChI=1S/C27H34N4O4/c1-6-16(2)23-25(32)28-22(21-13-18-9-7-8-10-19(18)14-21)26(33)31(23)24(27(34)29(4)5)20-12-11-17(3)30(35)15-20/h7-12,15-16,21-24H,6,13-14H2,1-5H3,(H,28,32)/t16-,22+,23+,24+/m0/s1
InChIKeyYZLJNLRFYIGOKW-FDUHJNRSSA-N
MW478.59 g/mol
LogP1.91
Rot. Bonds6

About (2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide

(2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide (PubChem CID 56950168) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide.

Molecular Properties

Compound Name(2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide
PubChem CID56950168
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name(2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide
SMILESCC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)[n+]([O-])c1
InChIInChI=1S/C27H34N4O4/c1-6-16(2)23-25(32)28-22(21-13-18-9-7-8-10-19(18)14-21)26(33)31(23)24(27(34)29(4)5)20-12-11-17(3)30(35)15-20/h7-12,15-16,21-24H,6,13-14H2,1-5H3,(H,28,32)/t16-,22+,23+,24+/m0/s1
InChIKeyYZLJNLRFYIGOKW-FDUHJNRSSA-N
XLogP1.91
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide?
The IUPAC name of (2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide (CID 56950168) is (2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide.
What is the SMILES notation for (2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide?
The canonical SMILES for (2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide is CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)[n+]([O-])c1.
What is the InChIKey of (2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide?
The InChIKey is YZLJNLRFYIGOKW-FDUHJNRSSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-6-16(2)23-25(32)28-22(21-13-18-9-7-8-10-19(18)14-21)26(33)31(23)24(27(34)29(4)5)20-12-11-17(3)30(35)15-20/h7-12,15-16,21-24H,6,13-14H2,1-5H3,(H,28,32)/t16-,22+,23+,24+/m0/s1.
What are the key properties of (2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide?
(2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide has a molecular weight of 478.59 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)acetamide is sourced from PubChem (CID 56950168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).