(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C25H35N5O6 — CID 54557379

About (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 54557379) has the molecular formula C25H35N5O6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 54557379
• Molecular Formula: C25H35N5O6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.26
• IUPAC Name: (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C25H35N5O6/c1-4-14(2)22(30-24(35)20(9-10-21(32)33)29-23(34)15(3)26)25(36)28-17(13-31)11-16-12-27-19-8-6-5-7-18(16)19/h5-8,12-15,17,20,22,27H,4,9-11,26H2,1-3H3,(H,28,36)(H,29,34)(H,30,35)(H,32,33)/t14-,15-,17-,20-,22-/m0/s1
• InChIKey: IQNYGZQLIJDWIK-UECYYSPASA-N
• XLogP: 0.62
• TPSA: 183.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 54557379) is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12.

What is the InChIKey of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is IQNYGZQLIJDWIK-UECYYSPASA-N. The full InChI is InChI=1S/C25H35N5O6/c1-4-14(2)22(30-24(35)20(9-10-21(32)33)29-23(34)15(3)26)25(36)28-17(13-31)11-16-12-27-19-8-6-5-7-18(16)19/h5-8,12-15,17,20,22,27H,4,9-11,26H2,1-3H3,(H,28,36)(H,29,34)(H,30,35)(H,32,33)/t14-,15-,17-,20-,22-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 501.58 g/mol, XLogP of 0.62, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 54557379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).