6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

C23H31ClFN5O6 — CID 145368921

About 6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 145368921) has the molecular formula C23H31ClFN5O6 and a molecular weight of 527.98 g/mol. Its IUPAC name is 6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 145368921
• Molecular Formula: C23H31ClFN5O6
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.19
• IUPAC Name: 6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: C[C@H](NC(=O)/C=C/c1ccc(F)cc1Cl)C(=O)N[C@H](CCC(=O)NC(CCCCN)C(=O)O)C(N)=O
• InChI: InChI=1S/C23H31ClFN5O6/c1-13(28-19(31)9-6-14-5-7-15(25)12-16(14)24)22(34)30-17(21(27)33)8-10-20(32)29-18(23(35)36)4-2-3-11-26/h5-7,9,12-13,17-18H,2-4,8,10-11,26H2,1H3,(H2,27,33)(H,28,31)(H,29,32)(H,30,34)(H,35,36)/b9-6+/t13-,17+,18?/m0/s1
• InChIKey: HCDNSFVNEYQHQH-PBQNIHKRSA-N
• XLogP: 0.45
• TPSA: 193.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (CID 145368921) is 6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is C[C@H](NC(=O)/C=C/c1ccc(F)cc1Cl)C(=O)N[C@H](CCC(=O)NC(CCCCN)C(=O)O)C(N)=O.

What is the InChIKey of 6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is HCDNSFVNEYQHQH-PBQNIHKRSA-N. The full InChI is InChI=1S/C23H31ClFN5O6/c1-13(28-19(31)9-6-14-5-7-15(25)12-16(14)24)22(34)30-17(21(27)33)8-10-20(32)29-18(23(35)36)4-2-3-11-26/h5-7,9,12-13,17-18H,2-4,8,10-11,26H2,1H3,(H2,27,33)(H,28,31)(H,29,32)(H,30,34)(H,35,36)/b9-6+/t13-,17+,18?/m0/s1.

What are the key properties of 6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 527.98 g/mol, XLogP of 0.45, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 145368921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).