(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid

C25H37N5O9 — CID 119057271

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 119057271) has the molecular formula C25H37N5O9 and a molecular weight of 551.60 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 119057271
• Molecular Formula: C25H37N5O9
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.26
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C=O)CO
• InChI: InChI=1S/C25H37N5O9/c1-13(2)21(30-22(36)14(3)26)25(39)29-19(10-15-4-6-17(33)7-5-15)24(38)28-18(8-9-20(34)35)23(37)27-16(11-31)12-32/h4-7,11,13-14,16,18-19,21,32-33H,8-10,12,26H2,1-3H3,(H,27,37)(H,28,38)(H,29,39)(H,30,36)(H,34,35)/t14-,16+,18-,19-,21-/m0/s1
• InChIKey: QFZSINYHYNFWRB-NSQMUFKYSA-N
• XLogP: -2.07
• TPSA: 237.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	-2.07
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-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 119057271) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C=O)CO.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is QFZSINYHYNFWRB-NSQMUFKYSA-N. The full InChI is InChI=1S/C25H37N5O9/c1-13(2)21(30-22(36)14(3)26)25(39)29-19(10-15-4-6-17(33)7-5-15)24(38)28-18(8-9-20(34)35)23(37)27-16(11-31)12-32/h4-7,11,13-14,16,18-19,21,32-33H,8-10,12,26H2,1-3H3,(H,27,37)(H,28,38)(H,29,39)(H,30,36)(H,34,35)/t14-,16+,18-,19-,21-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 551.60 g/mol, XLogP of -2.07, 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-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 119057271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).