4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide

C37H59N7O10 — CID 130235413

About 4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide

4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 130235413) has the molecular formula C37H59N7O10 and a molecular weight of 761.92 g/mol. Its IUPAC name is 4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
• PubChem CID: 130235413
• Molecular Formula: C37H59N7O10
• Molecular Weight: 761.92 g/mol
• Exact Mass: 761.43
• IUPAC Name: 4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
• SMILES: CCCCCCc1ccc(C(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)C(C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC=O)C(C)O)cc1
• InChI: InChI=1S/C37H59N7O10/c1-8-9-10-11-12-26-13-15-27(16-14-26)34(51)43-29(21-46)36(53)40-23(4)32(49)39-20-30(48)44(7)31(25(6)47)37(54)41-24(5)33(50)42-28(19-22(2)3)35(52)38-17-18-45/h13-16,18,22-25,28-29,31,46-47H,8-12,17,19-21H2,1-7H3,(H,38,52)(H,39,49)(H,40,53)(H,41,54)(H,42,50)(H,43,51)/t23-,24+,25?,28+,29-,31?/m1/s1
• InChIKey: WHDGLFISNJAVDL-WKQBOROYSA-N
• XLogP: -0.92
• TPSA: 252.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.92
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide (CID 130235413) is 4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide is CCCCCCc1ccc(C(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)C(C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC=O)C(C)O)cc1.

What is the InChIKey of 4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide?

The InChIKey is WHDGLFISNJAVDL-WKQBOROYSA-N. The full InChI is InChI=1S/C37H59N7O10/c1-8-9-10-11-12-26-13-15-27(16-14-26)34(51)43-29(21-46)36(53)40-23(4)32(49)39-20-30(48)44(7)31(25(6)47)37(54)41-24(5)33(50)42-28(19-22(2)3)35(52)38-17-18-45/h13-16,18,22-25,28-29,31,46-47H,8-12,17,19-21H2,1-7H3,(H,38,52)(H,39,49)(H,40,53)(H,41,54)(H,42,50)(H,43,51)/t23-,24+,25?,28+,29-,31?/m1/s1.

What are the key properties of 4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide?

4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 761.92 g/mol, XLogP of -0.92, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 130235413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).