(3S)-3-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C20H36N8O9 — CID 45141238

About (3S)-3-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 45141238) has the molecular formula C20H36N8O9 and a molecular weight of 532.56 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 45141238
• Molecular Formula: C20H36N8O9
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.26
• IUPAC Name: (3S)-3-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C20H36N8O9/c1-10(22)18(35)24-7-15(31)27-13(9-29)20(37)28-12(6-16(32)33)19(36)25-8-14(30)26-11(17(23)34)4-2-3-5-21/h10-13,29H,2-9,21-22H2,1H3,(H2,23,34)(H,24,35)(H,25,36)(H,26,30)(H,27,31)(H,28,37)(H,32,33)/t10-,11-,12-,13-/m0/s1
• InChIKey: IZTDASLFPSNVKC-CYDGBPFRSA-N
• XLogP: -5.90
• TPSA: 298.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	-5.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 45141238) is (3S)-3-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is C[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is IZTDASLFPSNVKC-CYDGBPFRSA-N. The full InChI is InChI=1S/C20H36N8O9/c1-10(22)18(35)24-7-15(31)27-13(9-29)20(37)28-12(6-16(32)33)19(36)25-8-14(30)26-11(17(23)34)4-2-3-5-21/h10-13,29H,2-9,21-22H2,1H3,(H2,23,34)(H,24,35)(H,25,36)(H,26,30)(H,27,31)(H,28,37)(H,32,33)/t10-,11-,12-,13-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 532.56 g/mol, XLogP of -5.90, 18 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 45141238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).