(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide

C29H37N7O2 — CID 156851410

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide (PubChem CID 156851410) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide
• PubChem CID: 156851410
• Molecular Formula: C29H37N7O2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.30
• IUPAC Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)C[C@H]2C[C@@H](c3ccc(-n4nc(C)cc4C)cc3)CCN2)cc1
• InChI: InChI=1S/C29H37N7O2/c1-18-14-19(2)36(35-18)26-10-8-22(9-11-26)24-12-13-32-25(15-24)16-27(37)34-20(3)29(38)33-17-21-4-6-23(7-5-21)28(30)31/h4-11,14,20,24-25,32H,12-13,15-17H2,1-3H3,(H3,30,31)(H,33,38)(H,34,37)/t20-,24-,25+/m0/s1
• InChIKey: SLIQOHCYYRDQIS-KSNOWIBYSA-N
• XLogP: 2.82
• TPSA: 137.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide?

The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide (CID 156851410) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)C[C@H]2C[C@@H](c3ccc(-n4nc(C)cc4C)cc3)CCN2)cc1.

What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide?

The InChIKey is SLIQOHCYYRDQIS-KSNOWIBYSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-18-14-19(2)36(35-18)26-10-8-22(9-11-26)24-12-13-32-25(15-24)16-27(37)34-20(3)29(38)33-17-21-4-6-23(7-5-21)28(30)31/h4-11,14,20,24-25,32H,12-13,15-17H2,1-3H3,(H3,30,31)(H,33,38)(H,34,37)/t20-,24-,25+/m0/s1.

What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide?

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide has a molecular weight of 515.66 g/mol, XLogP of 2.82, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide is sourced from PubChem (CID 156851410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).