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

C25H30N4O6 — CID 10367981

IUPAC(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid
SMILESCNC(=O)CNC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIInChI=1S/C25H30N4O6/c1-14(2)10-20(22(31)27-13-21(30)26-3)28-19(25(34)35)8-9-29-23(32)17-11-15-6-4-5-7-16(15)12-18(17)24(29)33/h4-7,11-12,14,19-20,28H,8-10,13H2,1-3H3,(H,26,30)(H,27,31)(H,34,35)/t19-,20+/m1/s1
InChIKeyXSZFUUHZPTXVJI-UXHICEINSA-N
MW482.54 g/mol
LogP1.15
Rot. Bonds11

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

(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 10367981) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid
PubChem CID10367981
Molecular FormulaC25H30N4O6
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid
SMILESCNC(=O)CNC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIInChI=1S/C25H30N4O6/c1-14(2)10-20(22(31)27-13-21(30)26-3)28-19(25(34)35)8-9-29-23(32)17-11-15-6-4-5-7-16(15)12-18(17)24(29)33/h4-7,11-12,14,19-20,28H,8-10,13H2,1-3H3,(H,26,30)(H,27,31)(H,34,35)/t19-,20+/m1/s1
InChIKeyXSZFUUHZPTXVJI-UXHICEINSA-N
XLogP1.15
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid (CID 10367981) is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid is CNC(=O)CNC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O.
What is the InChIKey of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The InChIKey is XSZFUUHZPTXVJI-UXHICEINSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-14(2)10-20(22(31)27-13-21(30)26-3)28-19(25(34)35)8-9-29-23(32)17-11-15-6-4-5-7-16(15)12-18(17)24(29)33/h4-7,11-12,14,19-20,28H,8-10,13H2,1-3H3,(H,26,30)(H,27,31)(H,34,35)/t19-,20+/m1/s1.
What are the key properties of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 482.54 g/mol, XLogP of 1.15, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 10367981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).