(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C22H40N4O5 — CID 100925063

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 100925063) has the molecular formula C22H40N4O5 and a molecular weight of 440.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 100925063
• Molecular Formula: C22H40N4O5
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.30
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C22H40N4O5/c1-6-7-9-15(19(27)25-16(22(30)31)12-13(2)3)24-20(28)17-10-8-11-26(17)21(29)18(23)14(4)5/h13-18H,6-12,23H2,1-5H3,(H,24,28)(H,25,27)(H,30,31)/t15-,16-,17-,18-/m0/s1
• InChIKey: SCNCRSCQVCXTQV-XSLAGTTESA-N
• XLogP: 1.25
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 100925063) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O.

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

The InChIKey is SCNCRSCQVCXTQV-XSLAGTTESA-N. The full InChI is InChI=1S/C22H40N4O5/c1-6-7-9-15(19(27)25-16(22(30)31)12-13(2)3)24-20(28)17-10-8-11-26(17)21(29)18(23)14(4)5/h13-18H,6-12,23H2,1-5H3,(H,24,28)(H,25,27)(H,30,31)/t15-,16-,17-,18-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 440.59 g/mol, XLogP of 1.25, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 100925063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).