(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

C22H26N4O3 — CID 7091570

About (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

(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 (PubChem CID 7091570) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 7091570
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: (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
• SMILES: C[C@@H](C(=O)NC1CCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
• InChI: InChI=1S/C22H26N4O3/c1-13(19(27)23-14-7-3-4-8-14)26-20(28)22(2)18-16(11-12-25(22)21(26)29)15-9-5-6-10-17(15)24-18/h5-6,9-10,13-14,24H,3-4,7-8,11-12H2,1-2H3,(H,23,27)/t13-,22-/m0/s1
• InChIKey: SZASNXNYCSQCOM-XMHCIUCPSA-N
• XLogP: 2.65
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@@H](C(=O)NC1CCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O.

What is the InChIKey of (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?

The InChIKey is SZASNXNYCSQCOM-XMHCIUCPSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-13(19(27)23-14-7-3-4-8-14)26-20(28)22(2)18-16(11-12-25(22)21(26)29)15-9-5-6-10-17(15)24-18/h5-6,9-10,13-14,24H,3-4,7-8,11-12H2,1-2H3,(H,23,27)/t13-,22-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 394.48 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 7091570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).