(2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid

C30H33N3O5 — CID 10414150

IUPAC(2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
SMILESCC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C30H33N3O5/c1-19(2)15-26(29(36)32(3)18-20-9-5-4-6-10-20)31-25(30(37)38)13-14-33-27(34)23-16-21-11-7-8-12-22(21)17-24(23)28(33)35/h4-12,16-17,19,25-26,31H,13-15,18H2,1-3H3,(H,37,38)/t25-,26+/m1/s1
InChIKeyPCKJJBIMKAITOP-FTJBHMTQSA-N
MW515.61 g/mol
LogP3.94
Rot. Bonds11

About (2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid

(2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid (PubChem CID 10414150) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
PubChem CID10414150
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name(2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
SMILESCC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C30H33N3O5/c1-19(2)15-26(29(36)32(3)18-20-9-5-4-6-10-20)31-25(30(37)38)13-14-33-27(34)23-16-21-11-7-8-12-22(21)17-24(23)28(33)35/h4-12,16-17,19,25-26,31H,13-15,18H2,1-3H3,(H,37,38)/t25-,26+/m1/s1
InChIKeyPCKJJBIMKAITOP-FTJBHMTQSA-N
XLogP3.94
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?
The IUPAC name of (2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid (CID 10414150) is (2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid is CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of (2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?
The InChIKey is PCKJJBIMKAITOP-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-19(2)15-26(29(36)32(3)18-20-9-5-4-6-10-20)31-25(30(37)38)13-14-33-27(34)23-16-21-11-7-8-12-22(21)17-24(23)28(33)35/h4-12,16-17,19,25-26,31H,13-15,18H2,1-3H3,(H,37,38)/t25-,26+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?
(2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid has a molecular weight of 515.61 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-[benzyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid is sourced from PubChem (CID 10414150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).