ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate

C29H38N4O5S — CID 165416253

About ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate

ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate (PubChem CID 165416253) has the molecular formula C29H38N4O5S and a molecular weight of 554.71 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate.

Molecular Properties

• Compound Name: ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate
• PubChem CID: 165416253
• Molecular Formula: C29H38N4O5S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.26
• IUPAC Name: ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate
• SMILES: CCOC(=O)C[C@H](S)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O5S/c1-2-38-26(34)18-25(39)23(17-21-13-14-31-27(21)35)32-29(37)24(16-20-11-7-4-8-12-20)33-28(36)22(30)15-19-9-5-3-6-10-19/h3-12,21-25,39H,2,13-18,30H2,1H3,(H,31,35)(H,32,37)(H,33,36)/t21-,22+,23-,24-,25-/m0/s1
• InChIKey: MYMNGBRHWBRYHE-YCXOGWGTSA-N
• XLogP: 1.55
• TPSA: 139.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate?

The IUPAC name of ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate (CID 165416253) is ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate.

What is the SMILES notation for ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate?

The canonical SMILES for ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate is CCOC(=O)C[C@H](S)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1.

What is the InChIKey of ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate?

The InChIKey is MYMNGBRHWBRYHE-YCXOGWGTSA-N. The full InChI is InChI=1S/C29H38N4O5S/c1-2-38-26(34)18-25(39)23(17-21-13-14-31-27(21)35)32-29(37)24(16-20-11-7-4-8-12-20)33-28(36)22(30)15-19-9-5-3-6-10-19/h3-12,21-25,39H,2,13-18,30H2,1H3,(H,31,35)(H,32,37)(H,33,36)/t21-,22+,23-,24-,25-/m0/s1.

What are the key properties of ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate?

ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate has a molecular weight of 554.71 g/mol, XLogP of 1.55, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate is sourced from PubChem (CID 165416253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).