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

C30H41N5O12 — CID 101119025

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

(4S)-4-[[(2S)-2-acetamido-3-[4-(3-methoxy-2,3-dioxopropanoyl)phenyl]propanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 101119025) has the molecular formula C30H41N5O12 and a molecular weight of 663.68 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-3-[4-(3-methoxy-2,3-dioxopropanoyl)phenyl]propanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-acetamido-3-[4-(3-methoxy-2,3-dioxopropanoyl)phenyl]propanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 101119025
• Molecular Formula: C30H41N5O12
• Molecular Weight: 663.68 g/mol
• Exact Mass: 663.28
• IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3-[4-(3-methoxy-2,3-dioxopropanoyl)phenyl]propanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: COC(=O)C(=O)C(=O)c1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)cc1
• InChI: InChI=1S/C30H41N5O12/c1-14(2)12-20(26(31)42)34-29(45)23(15(3)36)35-27(43)19(10-11-22(38)39)33-28(44)21(32-16(4)37)13-17-6-8-18(9-7-17)24(40)25(41)30(46)47-5/h6-9,14-15,19-21,23,36H,10-13H2,1-5H3,(H2,31,42)(H,32,37)(H,33,44)(H,34,45)(H,35,43)(H,38,39)/t15-,19+,20+,21+,23+/m1/s1
• InChIKey: WFEWTBGBFAWONP-DEWCTDJKSA-N
• XLogP: -2.11
• TPSA: 277.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.68
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-[4-(3-methoxy-2,3-dioxopropanoyl)phenyl]propanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 101119025) is (4S)-4-[[(2S)-2-acetamido-3-[4-(3-methoxy-2,3-dioxopropanoyl)phenyl]propanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-3-[4-(3-methoxy-2,3-dioxopropanoyl)phenyl]propanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is COC(=O)C(=O)C(=O)c1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)cc1.

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

The InChIKey is WFEWTBGBFAWONP-DEWCTDJKSA-N. The full InChI is InChI=1S/C30H41N5O12/c1-14(2)12-20(26(31)42)34-29(45)23(15(3)36)35-27(43)19(10-11-22(38)39)33-28(44)21(32-16(4)37)13-17-6-8-18(9-7-17)24(40)25(41)30(46)47-5/h6-9,14-15,19-21,23,36H,10-13H2,1-5H3,(H2,31,42)(H,32,37)(H,33,44)(H,34,45)(H,35,43)(H,38,39)/t15-,19+,20+,21+,23+/m1/s1.

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

(4S)-4-[[(2S)-2-acetamido-3-[4-(3-methoxy-2,3-dioxopropanoyl)phenyl]propanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 663.68 g/mol, XLogP of -2.11, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-acetamido-3-[4-(3-methoxy-2,3-dioxopropanoyl)phenyl]propanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101119025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).