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

C29H31N3O5 — CID 10074738

IUPAC(2R)-2-[[(2S)-1-(benzylamino)-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)NCc1ccccc1
InChIInChI=1S/C29H31N3O5/c1-18(2)14-25(26(33)30-17-19-8-4-3-5-9-19)31-24(29(36)37)12-13-32-27(34)22-15-20-10-6-7-11-21(20)16-23(22)28(32)35/h3-11,15-16,18,24-25,31H,12-14,17H2,1-2H3,(H,30,33)(H,36,37)/t24-,25+/m1/s1
InChIKeyOEVLRZHPDAKFSL-RPBOFIJWSA-N
MW501.58 g/mol
LogP3.60
Rot. Bonds11

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

(2R)-2-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid (PubChem CID 10074738) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-(benzylamino)-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-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
PubChem CID10074738
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name(2R)-2-[[(2S)-1-(benzylamino)-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)NCc1ccccc1
InChIInChI=1S/C29H31N3O5/c1-18(2)14-25(26(33)30-17-19-8-4-3-5-9-19)31-24(29(36)37)12-13-32-27(34)22-15-20-10-6-7-11-21(20)16-23(22)28(32)35/h3-11,15-16,18,24-25,31H,12-14,17H2,1-2H3,(H,30,33)(H,36,37)/t24-,25+/m1/s1
InChIKeyOEVLRZHPDAKFSL-RPBOFIJWSA-N
XLogP3.60
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.60
H-Bond Donors ≤ 53
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-(benzylamino)-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-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid (CID 10074738) is (2R)-2-[[(2S)-1-(benzylamino)-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-(benzylamino)-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-(benzylamino)-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)NCc1ccccc1.
What is the InChIKey of (2R)-2-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?
The InChIKey is OEVLRZHPDAKFSL-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-18(2)14-25(26(33)30-17-19-8-4-3-5-9-19)31-24(29(36)37)12-13-32-27(34)22-15-20-10-6-7-11-21(20)16-23(22)28(32)35/h3-11,15-16,18,24-25,31H,12-14,17H2,1-2H3,(H,30,33)(H,36,37)/t24-,25+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?
(2R)-2-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid has a molecular weight of 501.58 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid is sourced from PubChem (CID 10074738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).