(4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C30H48N5O12P — CID 156612929

About (4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 156612929) has the molecular formula C30H48N5O12P and a molecular weight of 701.71 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 156612929
• Molecular Formula: C30H48N5O12P
• Molecular Weight: 701.71 g/mol
• Exact Mass: 701.30
• IUPAC Name: (4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)[C@@H](C)O
• InChI: InChI=1S/C30H48N5O12P/c1-16(2)12-23(29(42)34-24(13-17(3)4)30(43)35-25(15-36)18(5)37)33-28(41)22(10-11-26(38)39)32-27(40)21(31)14-19-6-8-20(9-7-19)47-48(44,45)46/h6-9,15-18,21-25,37H,10-14,31H2,1-5H3,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,38,39)(H2,44,45,46)/t18-,21+,22+,23+,24+,25-/m1/s1
• InChIKey: NXXCBMQNRABOCY-YRNCCJNQSA-N
• XLogP: -0.50
• TPSA: 283.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.71
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 156612929) is (4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NXXCBMQNRABOCY-YRNCCJNQSA-N. The full InChI is InChI=1S/C30H48N5O12P/c1-16(2)12-23(29(42)34-24(13-17(3)4)30(43)35-25(15-36)18(5)37)33-28(41)22(10-11-26(38)39)32-27(40)21(31)14-19-6-8-20(9-7-19)47-48(44,45)46/h6-9,15-18,21-25,37H,10-14,31H2,1-5H3,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,38,39)(H2,44,45,46)/t18-,21+,22+,23+,24+,25-/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 701.71 g/mol, XLogP of -0.50, 21 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 156612929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).