(2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide

C23H36N6O5 — CID 11754750

About (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide

(2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 11754750) has the molecular formula C23H36N6O5 and a molecular weight of 476.58 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide
• PubChem CID: 11754750
• Molecular Formula: C23H36N6O5
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.27
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide
• SMILES: [H]/N=C(\N)N1CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(C)=O)C1O
• InChI: InChI=1S/C23H36N6O5/c1-13(2)11-18(26-14(3)30)20(32)28-19(12-15-6-8-16(31)9-7-15)21(33)27-17-5-4-10-29(22(17)34)23(24)25/h6-9,13,17-19,22,31,34H,4-5,10-12H2,1-3H3,(H3,24,25)(H,26,30)(H,27,33)(H,28,32)/t17-,18-,19-,22?/m0/s1
• InChIKey: QSNOZHDTOGJOPL-KDLWQYFGSA-N
• XLogP: -0.24
• TPSA: 180.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	7
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)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide (CID 11754750) is (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide is [H]/N=C(\N)N1CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(C)=O)C1O.

What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide?

The InChIKey is QSNOZHDTOGJOPL-KDLWQYFGSA-N. The full InChI is InChI=1S/C23H36N6O5/c1-13(2)11-18(26-14(3)30)20(32)28-19(12-15-6-8-16(31)9-7-15)21(33)27-17-5-4-10-29(22(17)34)23(24)25/h6-9,13,17-19,22,31,34H,4-5,10-12H2,1-3H3,(H3,24,25)(H,26,30)(H,27,33)(H,28,32)/t17-,18-,19-,22?/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide?

(2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 476.58 g/mol, XLogP of -0.24, 9 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 11754750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).