(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

C20H27N5O6 — CID 145458497

About (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 145458497) has the molecular formula C20H27N5O6 and a molecular weight of 433.47 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 145458497
• Molecular Formula: C20H27N5O6
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.20
• IUPAC Name: (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)O
• InChI: InChI=1S/C20H27N5O6/c1-10(26)17(19(29)24-15(20(30)31)6-7-16(22)27)25-18(28)13(21)8-11-9-23-14-5-3-2-4-12(11)14/h2-5,9-10,13,15,17,23,26H,6-8,21H2,1H3,(H2,22,27)(H,24,29)(H,25,28)(H,30,31)/t10-,13+,15+,17+/m1/s1
• InChIKey: JTMZSIRTZKLBOA-NWLDYVSISA-N
• XLogP: -1.26
• TPSA: 200.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (CID 145458497) is (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is JTMZSIRTZKLBOA-NWLDYVSISA-N. The full InChI is InChI=1S/C20H27N5O6/c1-10(26)17(19(29)24-15(20(30)31)6-7-16(22)27)25-18(28)13(21)8-11-9-23-14-5-3-2-4-12(11)14/h2-5,9-10,13,15,17,23,26H,6-8,21H2,1H3,(H2,22,27)(H,24,29)(H,25,28)(H,30,31)/t10-,13+,15+,17+/m1/s1.

What are the key properties of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 433.47 g/mol, XLogP of -1.26, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145458497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).