(2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

C19H31N7O5 — CID 22845500

About (2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

(2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide (PubChem CID 22845500) has the molecular formula C19H31N7O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
• PubChem CID: 22845500
• Molecular Formula: C19H31N7O5
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.24
• IUPAC Name: (2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
• SMILES: NCCCC[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NN
• InChI: InChI=1S/C19H31N7O5/c20-8-2-1-3-14(21)18(30)24-10-16(28)23-11-17(29)25-15(19(31)26-22)9-12-4-6-13(27)7-5-12/h4-7,14-15,27H,1-3,8-11,20-22H2,(H,23,28)(H,24,30)(H,25,29)(H,26,31)/t14-,15-/m0/s1
• InChIKey: ITNBKAZRGYAOLB-GJZGRUSLSA-N
• XLogP: -2.90
• TPSA: 214.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide (CID 22845500) is (2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide.

What is the SMILES notation for (2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

The canonical SMILES for (2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide is NCCCC[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NN.

What is the InChIKey of (2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

The InChIKey is ITNBKAZRGYAOLB-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H31N7O5/c20-8-2-1-3-14(21)18(30)24-10-16(28)23-11-17(29)25-15(19(31)26-22)9-12-4-6-13(27)7-5-12/h4-7,14-15,27H,1-3,8-11,20-22H2,(H,23,28)(H,24,30)(H,25,29)(H,26,31)/t14-,15-/m0/s1.

What are the key properties of (2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

(2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide has a molecular weight of 437.50 g/mol, XLogP of -2.90, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 22845500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).