[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate

C31H52N6O6 — CID 163774821

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate (PubChem CID 163774821) has the molecular formula C31H52N6O6 and a molecular weight of 604.79 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
• PubChem CID: 163774821
• Molecular Formula: C31H52N6O6
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.39
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
• SMILES: CCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCCC)cc1)C(C)C
• InChI: InChI=1S/C31H52N6O6/c1-5-7-9-10-14-26(38)37-27(22(3)4)29(40)36-25(13-12-20-33-30(32)41)28(39)35-24-17-15-23(16-18-24)21-43-31(42)34-19-11-8-6-2/h15-18,22,25,27H,5-14,19-21H2,1-4H3,(H,34,42)(H,35,39)(H,36,40)(H,37,38)(H3,32,33,41)/t25-,27+/m0/s1
• InChIKey: MJMONYUEBFQYIM-AHKZPQOWSA-N
• XLogP: 4.09
• TPSA: 180.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate (CID 163774821) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate is CCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCCC)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate?

The InChIKey is MJMONYUEBFQYIM-AHKZPQOWSA-N. The full InChI is InChI=1S/C31H52N6O6/c1-5-7-9-10-14-26(38)37-27(22(3)4)29(40)36-25(13-12-20-33-30(32)41)28(39)35-24-17-15-23(16-18-24)21-43-31(42)34-19-11-8-6-2/h15-18,22,25,27H,5-14,19-21H2,1-4H3,(H,34,42)(H,35,39)(H,36,40)(H,37,38)(H3,32,33,41)/t25-,27+/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate has a molecular weight of 604.79 g/mol, XLogP of 4.09, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate is sourced from PubChem (CID 163774821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).