(E)-3-[3-[4-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl]phenyl]prop-2-enoic acid

C39H43N5O6 — CID 6539340

About (E)-3-[3-[4-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl]phenyl]prop-2-enoic acid

(E)-3-[3-[4-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl]phenyl]prop-2-enoic acid (PubChem CID 6539340) has the molecular formula C39H43N5O6 and a molecular weight of 677.80 g/mol. Its IUPAC name is (E)-3-[3-[4-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[4-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl]phenyl]prop-2-enoic acid
• PubChem CID: 6539340
• Molecular Formula: C39H43N5O6
• Molecular Weight: 677.80 g/mol
• Exact Mass: 677.32
• IUPAC Name: (E)-3-[3-[4-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl]phenyl]prop-2-enoic acid
• SMILES: CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cccc(/C=C/C(=O)O)c2)cc1)C(N)=O
• InChI: InChI=1S/C39H43N5O6/c1-25(2)36(44-38(49)31-13-6-7-20-41-31)39(50)43-32(22-26-9-4-3-5-10-26)34(45)24-42-33(37(40)48)23-28-14-17-29(18-15-28)30-12-8-11-27(21-30)16-19-35(46)47/h3-21,25,32-34,36,42,45H,22-24H2,1-2H3,(H2,40,48)(H,43,50)(H,44,49)(H,46,47)/b19-16+/t32-,33-,34-,36-/m0/s1
• InChIKey: YWMDSRRLBYMDPX-YCHKPNIZSA-N
• XLogP: 3.38
• TPSA: 183.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.80
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[4-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[4-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl]phenyl]prop-2-enoic acid (CID 6539340) is (E)-3-[3-[4-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[4-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[4-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl]phenyl]prop-2-enoic acid is CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cccc(/C=C/C(=O)O)c2)cc1)C(N)=O.

What is the InChIKey of (E)-3-[3-[4-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl]phenyl]prop-2-enoic acid?

The InChIKey is YWMDSRRLBYMDPX-YCHKPNIZSA-N. The full InChI is InChI=1S/C39H43N5O6/c1-25(2)36(44-38(49)31-13-6-7-20-41-31)39(50)43-32(22-26-9-4-3-5-10-26)34(45)24-42-33(37(40)48)23-28-14-17-29(18-15-28)30-12-8-11-27(21-30)16-19-35(46)47/h3-21,25,32-34,36,42,45H,22-24H2,1-2H3,(H2,40,48)(H,43,50)(H,44,49)(H,46,47)/b19-16+/t32-,33-,34-,36-/m0/s1.

What are the key properties of (E)-3-[3-[4-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl]phenyl]prop-2-enoic acid?

(E)-3-[3-[4-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 677.80 g/mol, XLogP of 3.38, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[4-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6539340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).