(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid

C22H38N6O7 — CID 10097423

About (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 10097423) has the molecular formula C22H38N6O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• PubChem CID: 10097423
• Molecular Formula: C22H38N6O7
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.28
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)C(=O)O
• InChI: InChI=1S/C22H38N6O7/c1-11(2)17(20(32)25-10-16(30)27-18(12(3)4)22(34)35)26-15(29)9-24-19(31)14-7-6-8-28(14)21(33)13(5)23/h11-14,17-18H,6-10,23H2,1-5H3,(H,24,31)(H,25,32)(H,26,29)(H,27,30)(H,34,35)/t13-,14-,17-,18-/m0/s1
• InChIKey: BSQTUVXJJUHMPJ-USJZOSNVSA-N
• XLogP: -2.08
• TPSA: 200.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 10097423) is (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The InChIKey is BSQTUVXJJUHMPJ-USJZOSNVSA-N. The full InChI is InChI=1S/C22H38N6O7/c1-11(2)17(20(32)25-10-16(30)27-18(12(3)4)22(34)35)26-15(29)9-24-19(31)14-7-6-8-28(14)21(33)13(5)23/h11-14,17-18H,6-10,23H2,1-5H3,(H,24,31)(H,25,32)(H,26,29)(H,27,30)(H,34,35)/t13-,14-,17-,18-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 498.58 g/mol, XLogP of -2.08, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10097423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).