(2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

C23H28N4O3 — CID 7093484

IUPAC(2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
SMILESCC(C)[C@@H](C(=O)N1CCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIInChI=1S/C23H28N4O3/c1-14(2)18(20(28)25-11-6-7-12-25)27-21(29)23(3)19-16(10-13-26(23)22(27)30)15-8-4-5-9-17(15)24-19/h4-5,8-9,14,18,24H,6-7,10-13H2,1-3H3/t18-,23-/m0/s1
InChIKeyUKKHCHPPOXFENX-MBSDFSHPSA-N
MW408.50 g/mol
LogP2.85
Rot. Bonds3

About (2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

(2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (PubChem CID 7093484) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
PubChem CID7093484
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
SMILESCC(C)[C@@H](C(=O)N1CCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIInChI=1S/C23H28N4O3/c1-14(2)18(20(28)25-11-6-7-12-25)27-21(29)23(3)19-16(10-13-26(23)22(27)30)15-8-4-5-9-17(15)24-19/h4-5,8-9,14,18,24H,6-7,10-13H2,1-3H3/t18-,23-/m0/s1
InChIKeyUKKHCHPPOXFENX-MBSDFSHPSA-N
XLogP2.85
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
The IUPAC name of (2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (CID 7093484) is (2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.
What is the SMILES notation for (2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
The canonical SMILES for (2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is CC(C)[C@@H](C(=O)N1CCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O.
What is the InChIKey of (2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
The InChIKey is UKKHCHPPOXFENX-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-14(2)18(20(28)25-11-6-7-12-25)27-21(29)23(3)19-16(10-13-26(23)22(27)30)15-8-4-5-9-17(15)24-19/h4-5,8-9,14,18,24H,6-7,10-13H2,1-3H3/t18-,23-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
(2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione has a molecular weight of 408.50 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is sourced from PubChem (CID 7093484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).