3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid

C30H44N4O9 — CID 163111986

About 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid

3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid (PubChem CID 163111986) has the molecular formula C30H44N4O9 and a molecular weight of 604.70 g/mol. Its IUPAC name is 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid
• PubChem CID: 163111986
• Molecular Formula: C30H44N4O9
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.31
• IUPAC Name: 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid
• SMILES: CCC(C)C(N)C(=O)N1CCC(OC(C)=O)C1C(CC(=O)O)OC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)C
• InChI: InChI=1S/C30H44N4O9/c1-6-18(4)26(31)29(40)34-13-12-22(42-19(5)35)27(34)23(15-25(37)38)43-30(41)21(14-20-10-8-7-9-11-20)33-24(36)16-32-28(39)17(2)3/h7-11,17-18,21-23,26-27H,6,12-16,31H2,1-5H3,(H,32,39)(H,33,36)(H,37,38)
• InChIKey: OOZXZLMNWFHGNB-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 194.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid?

The IUPAC name of 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid (CID 163111986) is 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid.

What is the SMILES notation for 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid?

The canonical SMILES for 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid is CCC(C)C(N)C(=O)N1CCC(OC(C)=O)C1C(CC(=O)O)OC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)C.

What is the InChIKey of 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid?

The InChIKey is OOZXZLMNWFHGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O9/c1-6-18(4)26(31)29(40)34-13-12-22(42-19(5)35)27(34)23(15-25(37)38)43-30(41)21(14-20-10-8-7-9-11-20)33-24(36)16-32-28(39)17(2)3/h7-11,17-18,21-23,26-27H,6,12-16,31H2,1-5H3,(H,32,39)(H,33,36)(H,37,38).

What are the key properties of 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid?

3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid has a molecular weight of 604.70 g/mol, XLogP of 0.78, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid is sourced from PubChem (CID 163111986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).