(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid

C26H41N4O5+ — CID 163409981

About (2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 163409981) has the molecular formula C26H41N4O5+ and a molecular weight of 489.64 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid
• PubChem CID: 163409981
• Molecular Formula: C26H41N4O5+
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.31
• IUPAC Name: (2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)O
• InChI: InChI=1S/C26H40N4O5/c1-5-17(4)22(26(34)35)30-25(33)20(14-16(2)3)28-24(32)21(15-18-10-7-6-8-11-18)29-23(31)19-12-9-13-27-19/h6-8,10-11,16-17,19-22,27H,5,9,12-15H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)(H,34,35)/p+1/t17-,19-,20-,21-,22-/m0/s1
• InChIKey: IKCAQLPNEXUELH-ZONLJJFTSA-O
• XLogP: 0.59
• TPSA: 141.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid?

The IUPAC name of (2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid (CID 163409981) is (2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid?

The canonical SMILES for (2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)O.

What is the InChIKey of (2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid?

The InChIKey is IKCAQLPNEXUELH-ZONLJJFTSA-O. The full InChI is InChI=1S/C26H40N4O5/c1-5-17(4)22(26(34)35)30-25(33)20(14-16(2)3)28-24(32)21(15-18-10-7-6-8-11-18)29-23(31)19-12-9-13-27-19/h6-8,10-11,16-17,19-22,27H,5,9,12-15H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)(H,34,35)/p+1/t17-,19-,20-,21-,22-/m0/s1.

What are the key properties of (2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid?

(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 489.64 g/mol, XLogP of 0.59, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 163409981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).