2-[[(2S)-1-[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C21H37N5O6 — CID 71404044

About 2-[[(2S)-1-[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S)-1-[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 71404044) has the molecular formula C21H37N5O6 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
• PubChem CID: 71404044
• Molecular Formula: C21H37N5O6
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.27
• IUPAC Name: 2-[[(2S)-1-[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)[C@@H](C)CC
• InChI: InChI=1S/C21H37N5O6/c1-5-12(3)17(24-15(27)10-22)20(31)25-18(13(4)6-2)21(32)26-9-7-8-14(26)19(30)23-11-16(28)29/h12-14,17-18H,5-11,22H2,1-4H3,(H,23,30)(H,24,27)(H,25,31)(H,28,29)/t12-,13-,14-,17-,18-/m0/s1
• InChIKey: LFDBJYNLIKFOOH-LYHUEXMXSA-N
• XLogP: -0.80
• TPSA: 170.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-1-[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 71404044) is 2-[[(2S)-1-[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

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

The canonical SMILES for 2-[[(2S)-1-[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)[C@@H](C)CC.

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

The InChIKey is LFDBJYNLIKFOOH-LYHUEXMXSA-N. The full InChI is InChI=1S/C21H37N5O6/c1-5-12(3)17(24-15(27)10-22)20(31)25-18(13(4)6-2)21(32)26-9-7-8-14(26)19(30)23-11-16(28)29/h12-14,17-18H,5-11,22H2,1-4H3,(H,23,30)(H,24,27)(H,25,31)(H,28,29)/t12-,13-,14-,17-,18-/m0/s1.

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

2-[[(2S)-1-[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 455.56 g/mol, XLogP of -0.80, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 71404044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).