(2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide

C24H32N4O3 — CID 6573944

IUPAC(2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide
SMILESCCCCNC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O
InChIInChI=1S/C24H32N4O3/c1-5-6-12-25-21(29)19(14-15(2)3)28-22(30)24(4)20-17(11-13-27(24)23(28)31)16-9-7-8-10-18(16)26-20/h7-10,15,19,26H,5-6,11-14H2,1-4H3,(H,25,29)/t19-,24-/m1/s1
InChIKeyDYYDKRZIMYLDMG-NTKDMRAZSA-N
MW424.55 g/mol
LogP3.53
Rot. Bonds7

About (2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide

(2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide (PubChem CID 6573944) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide.

Molecular Properties

Compound Name(2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide
PubChem CID6573944
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide
SMILESCCCCNC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O
InChIInChI=1S/C24H32N4O3/c1-5-6-12-25-21(29)19(14-15(2)3)28-22(30)24(4)20-17(11-13-27(24)23(28)31)16-9-7-8-10-18(16)26-20/h7-10,15,19,26H,5-6,11-14H2,1-4H3,(H,25,29)/t19-,24-/m1/s1
InChIKeyDYYDKRZIMYLDMG-NTKDMRAZSA-N
XLogP3.53
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide with MolForge

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Related Compounds

4-methyl-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-propylpentanamide
CID 4835774
(2R)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(2-methylpropyl)pentanamide
CID 23309668
(2S)-N-(2-methoxyethyl)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide
CID 7093262
(2R)-2-[[(2R)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanoyl]amino]propanoic acid
CID 18398043
3-methyl-2-[[4-methyl-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)pentanoyl]amino]butanoic acid
CID 4835510
(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]butanoate
CID 7092742
(2S)-N-cyclopentyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamide
CID 7091570
N-[2-(2-fluorophenyl)ethyl]-3-methyl-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)butanamide
CID 4834724
N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide
CID 3249337
N-[(4-fluorophenyl)methyl]-3-methyl-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)butanamide
CID 4835554
N-heptyl-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
CID 3312592
(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-pentylpropanamide
CID 7091640

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide?
The IUPAC name of (2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide (CID 6573944) is (2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide.
What is the SMILES notation for (2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide?
The canonical SMILES for (2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide is CCCCNC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O.
What is the InChIKey of (2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide?
The InChIKey is DYYDKRZIMYLDMG-NTKDMRAZSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-5-6-12-25-21(29)19(14-15(2)3)28-22(30)24(4)20-17(11-13-27(24)23(28)31)16-9-7-8-10-18(16)26-20/h7-10,15,19,26H,5-6,11-14H2,1-4H3,(H,25,29)/t19-,24-/m1/s1.
What are the key properties of (2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide?
(2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide has a molecular weight of 424.55 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide is sourced from PubChem (CID 6573944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).