(2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

C25H35N3O7S — CID 88787602

About (2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 88787602) has the molecular formula C25H35N3O7S and a molecular weight of 521.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 88787602
• Molecular Formula: C25H35N3O7S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.22
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)CC(C)SC(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C25H35N3O7S/c1-15(2)12-18(24(33)34)26-22(31)19(14-29)27-23(32)20-10-7-11-28(20)21(30)13-16(3)36-25(35)17-8-5-4-6-9-17/h4-6,8-9,15-16,18-20,29H,7,10-14H2,1-3H3,(H,26,31)(H,27,32)(H,33,34)/t16?,18-,19-,20+/m0/s1
• InChIKey: OMCUOWUEACKIQF-BRLUZMBRSA-N
• XLogP: 1.42
• TPSA: 153.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (CID 88787602) is (2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)CC(C)SC(=O)c1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is OMCUOWUEACKIQF-BRLUZMBRSA-N. The full InChI is InChI=1S/C25H35N3O7S/c1-15(2)12-18(24(33)34)26-22(31)19(14-29)27-23(32)20-10-7-11-28(20)21(30)13-16(3)36-25(35)17-8-5-4-6-9-17/h4-6,8-9,15-16,18-20,29H,7,10-14H2,1-3H3,(H,26,31)(H,27,32)(H,33,34)/t16?,18-,19-,20+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 521.64 g/mol, XLogP of 1.42, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-1-(3-benzoylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 88787602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).