[4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate

C29H46N4O6 — CID 171318009

About [4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate

[4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate (PubChem CID 171318009) has the molecular formula C29H46N4O6 and a molecular weight of 546.71 g/mol. Its IUPAC name is [4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate
• PubChem CID: 171318009
• Molecular Formula: C29H46N4O6
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.34
• IUPAC Name: [4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate
• SMILES: CCCCCC(=O)N[C@@H](Cc1ccc(OC(C)=O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC
• InChI: InChI=1S/C29H46N4O6/c1-5-7-9-13-26(36)32-24(19-22-14-16-23(17-15-22)39-21(4)34)28(37)33-27(20(3)6-2)29(38)31-18-11-8-10-12-25(30)35/h14-17,20,24,27H,5-13,18-19H2,1-4H3,(H2,30,35)(H,31,38)(H,32,36)(H,33,37)/t20-,24-,27-/m0/s1
• InChIKey: MLJSAOBAOKWNQD-PPNCUWOSSA-N
• XLogP: 2.91
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate?

The IUPAC name of [4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate (CID 171318009) is [4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate.

What is the SMILES notation for [4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate?

The canonical SMILES for [4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate is CCCCCC(=O)N[C@@H](Cc1ccc(OC(C)=O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC.

What is the InChIKey of [4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate?

The InChIKey is MLJSAOBAOKWNQD-PPNCUWOSSA-N. The full InChI is InChI=1S/C29H46N4O6/c1-5-7-9-13-26(36)32-24(19-22-14-16-23(17-15-22)39-21(4)34)28(37)33-27(20(3)6-2)29(38)31-18-11-8-10-12-25(30)35/h14-17,20,24,27H,5-13,18-19H2,1-4H3,(H2,30,35)(H,31,38)(H,32,36)(H,33,37)/t20-,24-,27-/m0/s1.

What are the key properties of [4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate?

[4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate has a molecular weight of 546.71 g/mol, XLogP of 2.91, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate is sourced from PubChem (CID 171318009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).