(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

C24H37N5O4 — CID 167107214

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 167107214) has the molecular formula C24H37N5O4 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 167107214
• Molecular Formula: C24H37N5O4
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.28
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O
• InChI: InChI=1S/C24H37N5O4/c1-15(2)14-18(25)22(31)28-19(12-11-17-8-5-4-6-9-17)23(32)27-16(3)24(33)29-13-7-10-20(29)21(26)30/h4-6,8-9,15-16,18-20H,7,10-14,25H2,1-3H3,(H2,26,30)(H,27,32)(H,28,31)/t16-,18-,19-,20-/m0/s1
• InChIKey: OOODPGVUYMPTOB-LEAZDLGRSA-N
• XLogP: 0.46
• TPSA: 147.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (CID 167107214) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is OOODPGVUYMPTOB-LEAZDLGRSA-N. The full InChI is InChI=1S/C24H37N5O4/c1-15(2)14-18(25)22(31)28-19(12-11-17-8-5-4-6-9-17)23(32)27-16(3)24(33)29-13-7-10-20(29)21(26)30/h4-6,8-9,15-16,18-20H,7,10-14,25H2,1-3H3,(H2,26,30)(H,27,32)(H,28,31)/t16-,18-,19-,20-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 0.46, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167107214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).