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

C55H58N10O15 — CID 176989933

IUPACN-[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
SMILESO=C(CNC(=O)C1COC(CN2C(=O)C=CC2=O)OC1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCc1ccc(COc2ccc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)cc1
InChIInChI=1S/C55H58N10O15/c66-44-17-16-43(53(74)63-44)64-26-37-20-36(10-15-41(37)54(64)75)22-59-55(76)61-39-11-13-40(14-12-39)78-29-35-8-6-34(7-9-35)28-77-32-60-46(68)24-58-52(73)42(21-33-4-2-1-3-5-33)62-47(69)25-56-45(67)23-57-51(72)38-30-79-50(80-31-38)27-65-48(70)18-19-49(65)71/h1-15,18-20,38,42-43,50H,16-17,21-32H2,(H,56,67)(H,57,72)(H,58,73)(H,60,68)(H,62,69)(H2,59,61,76)(H,63,66,74)/t38?,42-,43?,50?/m0/s1
InChIKeyWWNWKDUNQJOXEB-LZUDHIQISA-N
MW1099.12 g/mol
LogP-0.07
Rot. Bonds24

About 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

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 (PubChem CID 176989933) has the molecular formula C55H58N10O15 and a molecular weight of 1099.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID176989933
Molecular FormulaC55H58N10O15
Molecular Weight1099.12 g/mol
Exact Mass1098.41
IUPAC NameN-[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
SMILESO=C(CNC(=O)C1COC(CN2C(=O)C=CC2=O)OC1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCc1ccc(COc2ccc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)cc1
InChIInChI=1S/C55H58N10O15/c66-44-17-16-43(53(74)63-44)64-26-37-20-36(10-15-41(37)54(64)75)22-59-55(76)61-39-11-13-40(14-12-39)78-29-35-8-6-34(7-9-35)28-77-32-60-46(68)24-58-52(73)42(21-33-4-2-1-3-5-33)62-47(69)25-56-45(67)23-57-51(72)38-30-79-50(80-31-38)27-65-48(70)18-19-49(65)71/h1-15,18-20,38,42-43,50H,16-17,21-32H2,(H,56,67)(H,57,72)(H,58,73)(H,60,68)(H,62,69)(H2,59,61,76)(H,63,66,74)/t38?,42-,43?,50?/m0/s1
InChIKeyWWNWKDUNQJOXEB-LZUDHIQISA-N
XLogP-0.07
TPSA327.41 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.12
LogP ≤ 5-0.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide
CID 166154411
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
(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
(2S)-2-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-phenylpropanamide
CID 176805340
N-[2-[[2-[[(2S)-1-[[2-[[2-[[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 171781298
2-amino-N-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxymethyl]acetamide
CID 166154435
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-phenylphenyl)prop-2-ynamide
CID 167288982
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-phenylacetamide
CID 166426637
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-2-oxo-1-phenylethyl]morpholine-4-carboxamide
CID 170177131

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CNC(=O)C1COC(CN2C(=O)C=CC2=O)OC1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCc1ccc(COc2ccc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is WWNWKDUNQJOXEB-LZUDHIQISA-N. The full InChI is InChI=1S/C55H58N10O15/c66-44-17-16-43(53(74)63-44)64-26-37-20-36(10-15-41(37)54(64)75)22-59-55(76)61-39-11-13-40(14-12-39)78-29-35-8-6-34(7-9-35)28-77-32-60-46(68)24-58-52(73)42(21-33-4-2-1-3-5-33)62-47(69)25-56-45(67)23-57-51(72)38-30-79-50(80-31-38)27-65-48(70)18-19-49(65)71/h1-15,18-20,38,42-43,50H,16-17,21-32H2,(H,56,67)(H,57,72)(H,58,73)(H,60,68)(H,62,69)(H2,59,61,76)(H,63,66,74)/t38?,42-,43?,50?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1099.12 g/mol, XLogP of -0.07, 24 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176989933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).