(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid

C19H33N5O7 — CID 45380679

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid (PubChem CID 45380679) has the molecular formula C19H33N5O7 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
• PubChem CID: 45380679
• Molecular Formula: C19H33N5O7
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.24
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C19H33N5O7/c1-10(2)7-12(22-18(29)14-5-4-6-24(14)15(26)8-20)16(27)23-13(9-25)17(28)21-11(3)19(30)31/h10-14,25H,4-9,20H2,1-3H3,(H,21,28)(H,22,29)(H,23,27)(H,30,31)/t11-,12-,13-,14-/m0/s1
• InChIKey: SELCHPQQQNGJCO-XUXIUFHCSA-N
• XLogP: -2.47
• TPSA: 191.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid (CID 45380679) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?

The InChIKey is SELCHPQQQNGJCO-XUXIUFHCSA-N. The full InChI is InChI=1S/C19H33N5O7/c1-10(2)7-12(22-18(29)14-5-4-6-24(14)15(26)8-20)16(27)23-13(9-25)17(28)21-11(3)19(30)31/h10-14,25H,4-9,20H2,1-3H3,(H,21,28)(H,22,29)(H,23,27)(H,30,31)/t11-,12-,13-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid has a molecular weight of 443.50 g/mol, XLogP of -2.47, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid is sourced from PubChem (CID 45380679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).