(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C19H30N6O10 — CID 77068220

About (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 77068220) has the molecular formula C19H30N6O10 and a molecular weight of 502.48 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 77068220
• Molecular Formula: C19H30N6O10
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.20
• IUPAC Name: (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC=O
• InChI: InChI=1S/C19H30N6O10/c1-9(20)16(32)25-11(3-4-14(28)29)19(35)23-10(2)17(33)22-8-13(27)24-12(7-15(30)31)18(34)21-5-6-26/h6,9-12H,3-5,7-8,20H2,1-2H3,(H,21,34)(H,22,33)(H,23,35)(H,24,27)(H,25,32)(H,28,29)(H,30,31)/t9-,10-,11-,12-/m0/s1
• InChIKey: JVVWEMJTWMEAGT-BJDJZHNGSA-N
• XLogP: -4.42
• TPSA: 263.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	-4.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 77068220) is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC=O.

What is the InChIKey of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JVVWEMJTWMEAGT-BJDJZHNGSA-N. The full InChI is InChI=1S/C19H30N6O10/c1-9(20)16(32)25-11(3-4-14(28)29)19(35)23-10(2)17(33)22-8-13(27)24-12(7-15(30)31)18(34)21-5-6-26/h6,9-12H,3-5,7-8,20H2,1-2H3,(H,21,34)(H,22,33)(H,23,35)(H,24,27)(H,25,32)(H,28,29)(H,30,31)/t9-,10-,11-,12-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 502.48 g/mol, XLogP of -4.42, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-oxo-1-(2-oxoethylamino)propan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 77068220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).