(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

C23H40N6O8 — CID 53372685

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 53372685) has the molecular formula C23H40N6O8 and a molecular weight of 528.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 53372685
• Molecular Formula: C23H40N6O8
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.29
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)C(C)C
• InChI: InChI=1S/C23H40N6O8/c1-5-12(4)17(25)21(34)28-18(11(2)3)22(35)29-8-6-7-15(29)20(33)26-13(9-16(24)31)19(32)27-14(10-30)23(36)37/h11-15,17-18,30H,5-10,25H2,1-4H3,(H2,24,31)(H,26,33)(H,27,32)(H,28,34)(H,36,37)/t12-,13-,14-,15-,17-,18-/m0/s1
• InChIKey: MYYIMESBHJCZKZ-DAQSZBFJSA-N
• XLogP: -2.59
• TPSA: 234.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (CID 53372685) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is MYYIMESBHJCZKZ-DAQSZBFJSA-N. The full InChI is InChI=1S/C23H40N6O8/c1-5-12(4)17(25)21(34)28-18(11(2)3)22(35)29-8-6-7-15(29)20(33)26-13(9-16(24)31)19(32)27-14(10-30)23(36)37/h11-15,17-18,30H,5-10,25H2,1-4H3,(H2,24,31)(H,26,33)(H,27,32)(H,28,34)(H,36,37)/t12-,13-,14-,15-,17-,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 528.61 g/mol, XLogP of -2.59, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 53372685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).