(2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide

C42H44N8O10 — CID 172602630

IUPAC(2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide
SMILESCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C42H44N8O10/c1-23-4-8-30(47-42(59)43-20-27-7-11-31-28(18-27)21-50(41(31)58)32-12-13-34(51)48-40(32)57)19-33(23)60-22-26-5-9-29(10-6-26)46-39(56)25(3)45-38(55)24(2)44-35(52)16-17-49-36(53)14-15-37(49)54/h4-11,14-15,18-19,24-25,32H,12-13,16-17,20-22H2,1-3H3,(H,44,52)(H,45,55)(H,46,56)(H2,43,47,59)(H,48,51,57)/t24-,25-,32?/m0/s1
InChIKeyBUEIWDNEBIAECH-OKHJTSFASA-N
MW820.86 g/mol
LogP1.92
Rot. Bonds15

About (2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide

(2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide (PubChem CID 172602630) has the molecular formula C42H44N8O10 and a molecular weight of 820.86 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide
PubChem CID172602630
Molecular FormulaC42H44N8O10
Molecular Weight820.86 g/mol
Exact Mass820.32
IUPAC Name(2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide
SMILESCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C42H44N8O10/c1-23-4-8-30(47-42(59)43-20-27-7-11-31-28(18-27)21-50(41(31)58)32-12-13-34(51)48-40(32)57)19-33(23)60-22-26-5-9-29(10-6-26)46-39(56)25(3)45-38(55)24(2)44-35(52)16-17-49-36(53)14-15-37(49)54/h4-11,14-15,18-19,24-25,32H,12-13,16-17,20-22H2,1-3H3,(H,44,52)(H,45,55)(H,46,56)(H2,43,47,59)(H,48,51,57)/t24-,25-,32?/m0/s1
InChIKeyBUEIWDNEBIAECH-OKHJTSFASA-N
XLogP1.92
TPSA241.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.86
LogP ≤ 51.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide with MolForge

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Related Compounds

[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate
CID 46198553
N-[2-[[1-[[4-[[4-[[1-methylidene-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methoxymethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]propanamide
CID 176989948
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[(4-methylphenyl)methoxy]phenyl]urea;methanamine
CID 176989736
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate
CID 166154412
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 134204631
1-[4-chloro-3-(propan-2-ylamino)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 163235302
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea
CID 171561212
1-(3-chloro-4-methoxyphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326053
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(3-methoxy-5-propan-2-ylphenyl)urea
CID 172547328
N-[2-[[2-[[(2S)-1-[[2-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenoxy]methyl]phenyl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxane-5-carboxamide
CID 176989933
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea
CID 46200746

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide (CID 172602630) is (2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide is Cc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide?
The InChIKey is BUEIWDNEBIAECH-OKHJTSFASA-N. The full InChI is InChI=1S/C42H44N8O10/c1-23-4-8-30(47-42(59)43-20-27-7-11-31-28(18-27)21-50(41(31)58)32-12-13-34(51)48-40(32)57)19-33(23)60-22-26-5-9-29(10-6-26)46-39(56)25(3)45-38(55)24(2)44-35(52)16-17-49-36(53)14-15-37(49)54/h4-11,14-15,18-19,24-25,32H,12-13,16-17,20-22H2,1-3H3,(H,44,52)(H,45,55)(H,46,56)(H2,43,47,59)(H,48,51,57)/t24-,25-,32?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide?
(2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide has a molecular weight of 820.86 g/mol, XLogP of 1.92, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide is sourced from PubChem (CID 172602630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).