(2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid

C29H34N4O8 — CID 10325620

IUPAC(2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3c(cc2C1=O)OCO3)C(=O)O
InChIInChI=1S/C29H34N4O8/c1-16(2)11-21(26(35)32-22(25(34)30-3)12-17-7-5-4-6-8-17)31-20(29(38)39)9-10-33-27(36)18-13-23-24(41-15-40-23)14-19(18)28(33)37/h4-8,13-14,16,20-22,31H,9-12,15H2,1-3H3,(H,30,34)(H,32,35)(H,38,39)/t20-,21+,22+/m1/s1
InChIKeyHGYBTJHBZBLHNW-FSSWDIPSSA-N
MW566.61 g/mol
LogP1.33
Rot. Bonds13

About (2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid

(2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 10325620) has the molecular formula C29H34N4O8 and a molecular weight of 566.61 g/mol. Its IUPAC name is (2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
PubChem CID10325620
Molecular FormulaC29H34N4O8
Molecular Weight566.61 g/mol
Exact Mass566.24
IUPAC Name(2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3c(cc2C1=O)OCO3)C(=O)O
InChIInChI=1S/C29H34N4O8/c1-16(2)11-21(26(35)32-22(25(34)30-3)12-17-7-5-4-6-8-17)31-20(29(38)39)9-10-33-27(36)18-13-23-24(41-15-40-23)14-19(18)28(33)37/h4-8,13-14,16,20-22,31H,9-12,15H2,1-3H3,(H,30,34)(H,32,35)(H,38,39)/t20-,21+,22+/m1/s1
InChIKeyHGYBTJHBZBLHNW-FSSWDIPSSA-N
XLogP1.33
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid (CID 10325620) is (2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3c(cc2C1=O)OCO3)C(=O)O.
What is the InChIKey of (2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The InChIKey is HGYBTJHBZBLHNW-FSSWDIPSSA-N. The full InChI is InChI=1S/C29H34N4O8/c1-16(2)11-21(26(35)32-22(25(34)30-3)12-17-7-5-4-6-8-17)31-20(29(38)39)9-10-33-27(36)18-13-23-24(41-15-40-23)14-19(18)28(33)37/h4-8,13-14,16,20-22,31H,9-12,15H2,1-3H3,(H,30,34)(H,32,35)(H,38,39)/t20-,21+,22+/m1/s1.
What are the key properties of (2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
(2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 566.61 g/mol, XLogP of 1.33, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(5,7-dioxo-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 10325620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).