(2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid

C20H27N3O4S — CID 66888752

About (2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 66888752) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 66888752
• Molecular Formula: C20H27N3O4S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.17
• IUPAC Name: (2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid
• SMILES: Cc1cccc2[nH]cc(S[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)c12
• InChI: InChI=1S/C20H27N3O4S/c1-11(2)9-15(19(25)23-14(20(26)27)7-8-17(21)24)28-16-10-22-13-6-4-5-12(3)18(13)16/h4-6,10-11,14-15,22H,7-9H2,1-3H3,(H2,21,24)(H,23,25)(H,26,27)/t14-,15+/m0/s1
• InChIKey: YTVUQTXKIDUUHC-LSDHHAIUSA-N
• XLogP: 2.82
• TPSA: 125.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid (CID 66888752) is (2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid is Cc1cccc2[nH]cc(S[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)c12.

What is the InChIKey of (2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is YTVUQTXKIDUUHC-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-11(2)9-15(19(25)23-14(20(26)27)7-8-17(21)24)28-16-10-22-13-6-4-5-12(3)18(13)16/h4-6,10-11,14-15,22H,7-9H2,1-3H3,(H2,21,24)(H,23,25)(H,26,27)/t14-,15+/m0/s1.

What are the key properties of (2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 405.52 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 66888752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).