(4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid

C29H34N4O11 — CID 71164836

IUPAC(4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid
SMILESCC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)NCC(=O)COC(=O)c1c(C)cccc1C
InChIInChI=1S/C29H34N4O11/c1-4-20(27(39)30-14-19(34)15-44-29(41)26-16(2)6-5-7-17(26)3)32-28(40)21(9-11-25(37)38)31-24(36)13-18-8-10-23(35)22(12-18)33(42)43/h5-8,10,12,20-21,35H,4,9,11,13-15H2,1-3H3,(H,30,39)(H,31,36)(H,32,40)(H,37,38)/t20-,21+/m0/s1
InChIKeyXHYDMSOXXWSAJC-LEWJYISDSA-N
MW614.61 g/mol
LogP1.25
Rot. Bonds16

About (4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid

(4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid (PubChem CID 71164836) has the molecular formula C29H34N4O11 and a molecular weight of 614.61 g/mol. Its IUPAC name is (4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid
PubChem CID71164836
Molecular FormulaC29H34N4O11
Molecular Weight614.61 g/mol
Exact Mass614.22
IUPAC Name(4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid
SMILESCC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)NCC(=O)COC(=O)c1c(C)cccc1C
InChIInChI=1S/C29H34N4O11/c1-4-20(27(39)30-14-19(34)15-44-29(41)26-16(2)6-5-7-17(26)3)32-28(40)21(9-11-25(37)38)31-24(36)13-18-8-10-23(35)22(12-18)33(42)43/h5-8,10,12,20-21,35H,4,9,11,13-15H2,1-3H3,(H,30,39)(H,31,36)(H,32,40)(H,37,38)/t20-,21+/m0/s1
InChIKeyXHYDMSOXXWSAJC-LEWJYISDSA-N
XLogP1.25
TPSA231.34 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.61
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid (CID 71164836) is (4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid is CC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)NCC(=O)COC(=O)c1c(C)cccc1C.
What is the InChIKey of (4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid?
The InChIKey is XHYDMSOXXWSAJC-LEWJYISDSA-N. The full InChI is InChI=1S/C29H34N4O11/c1-4-20(27(39)30-14-19(34)15-44-29(41)26-16(2)6-5-7-17(26)3)32-28(40)21(9-11-25(37)38)31-24(36)13-18-8-10-23(35)22(12-18)33(42)43/h5-8,10,12,20-21,35H,4,9,11,13-15H2,1-3H3,(H,30,39)(H,31,36)(H,32,40)(H,37,38)/t20-,21+/m0/s1.
What are the key properties of (4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid?
(4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid has a molecular weight of 614.61 g/mol, XLogP of 1.25, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[[(2S)-1-[[3-(2,6-dimethylbenzoyl)oxy-2-oxopropyl]amino]-1-oxobutan-2-yl]amino]-4-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71164836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).