(2S)-N-cyclohexyl-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

C23H28N4O3 — CID 7091367

IUPAC(2S)-N-cyclohexyl-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
SMILESC[C@@H](C(=O)NC1CCCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIInChI=1S/C23H28N4O3/c1-14(20(28)24-15-8-4-3-5-9-15)27-21(29)23(2)19-17(12-13-26(23)22(27)30)16-10-6-7-11-18(16)25-19/h6-7,10-11,14-15,25H,3-5,8-9,12-13H2,1-2H3,(H,24,28)/t14-,23-/m0/s1
InChIKeyCJLYTLDVDQOMLK-PSLXWICFSA-N
MW408.50 g/mol
LogP3.04
Rot. Bonds3

About (2S)-N-cyclohexyl-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

(2S)-N-cyclohexyl-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 (PubChem CID 7091367) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-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.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-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
PubChem CID7091367
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(2S)-N-cyclohexyl-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
SMILESC[C@@H](C(=O)NC1CCCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIInChI=1S/C23H28N4O3/c1-14(20(28)24-15-8-4-3-5-9-15)27-21(29)23(2)19-17(12-13-26(23)22(27)30)16-10-6-7-11-18(16)25-19/h6-7,10-11,14-15,25H,3-5,8-9,12-13H2,1-2H3,(H,24,28)/t14-,23-/m0/s1
InChIKeyCJLYTLDVDQOMLK-PSLXWICFSA-N
XLogP3.04
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
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)-N-cyclohexyl-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?
The IUPAC name of (2S)-N-cyclohexyl-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 7091367) is (2S)-N-cyclohexyl-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.
What is the SMILES notation for (2S)-N-cyclohexyl-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?
The canonical SMILES for (2S)-N-cyclohexyl-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 is C[C@@H](C(=O)NC1CCCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O.
What is the InChIKey of (2S)-N-cyclohexyl-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?
The InChIKey is CJLYTLDVDQOMLK-PSLXWICFSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-14(20(28)24-15-8-4-3-5-9-15)27-21(29)23(2)19-17(12-13-26(23)22(27)30)16-10-6-7-11-18(16)25-19/h6-7,10-11,14-15,25H,3-5,8-9,12-13H2,1-2H3,(H,24,28)/t14-,23-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-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?
(2S)-N-cyclohexyl-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 has a molecular weight of 408.50 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-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 is sourced from PubChem (CID 7091367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).