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

C48H55N9O9 — CID 176989948

IUPACN-[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
SMILESC=C1CCC(N2Cc3cc(CNC(=O)Nc4ccc(OCc5ccc(COCNC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)CCN6C(=C)C=CC6=O)cc5)cc4)ccc3C2=C)C(=O)N1
InChIInChI=1S/C48H55N9O9/c1-29-6-18-41(47(63)52-29)57-25-37-22-36(12-17-40(37)33(57)5)23-50-48(64)55-38-13-15-39(16-14-38)66-27-35-10-8-34(9-11-35)26-65-28-51-46(62)32(4)54-43(59)24-49-45(61)31(3)53-42(58)20-21-56-30(2)7-19-44(56)60/h7-17,19,22,31-32,41H,1-2,5-6,18,20-21,23-28H2,3-4H3,(H,49,61)(H,51,62)(H,52,63)(H,53,58)(H,54,59)(H2,50,55,64)
InChIKeyDXKSUSDDWZDCSB-UHFFFAOYSA-N
MW902.02 g/mol
LogP3.18
Rot. Bonds20

About 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

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 (PubChem CID 176989948) has the molecular formula C48H55N9O9 and a molecular weight of 902.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID176989948
Molecular FormulaC48H55N9O9
Molecular Weight902.02 g/mol
Exact Mass901.41
IUPAC NameN-[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
SMILESC=C1CCC(N2Cc3cc(CNC(=O)Nc4ccc(OCc5ccc(COCNC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)CCN6C(=C)C=CC6=O)cc5)cc4)ccc3C2=C)C(=O)N1
InChIInChI=1S/C48H55N9O9/c1-29-6-18-41(47(63)52-29)57-25-37-22-36(12-17-40(37)33(57)5)23-50-48(64)55-38-13-15-39(16-14-38)66-27-35-10-8-34(9-11-35)26-65-28-51-46(62)32(4)54-43(59)24-49-45(61)31(3)53-42(58)20-21-56-30(2)7-19-44(56)60/h7-17,19,22,31-32,41H,1-2,5-6,18,20-21,23-28H2,3-4H3,(H,49,61)(H,51,62)(H,52,63)(H,53,58)(H,54,59)(H2,50,55,64)
InChIKeyDXKSUSDDWZDCSB-UHFFFAOYSA-N
XLogP3.18
TPSA228.64 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.02
LogP ≤ 53.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 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)-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
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-[4-[(4-methylphenyl)methoxy]phenyl]urea;methanamine
CID 176989736
2,2-difluoro-N-[[1-methylidene-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]propanamide
CID 139457186
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(3-methoxy-5-propan-2-ylphenyl)urea
CID 172547328
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]methyl]-3-[4-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]urea
CID 176989738
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
[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
(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
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
2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
CID 118653799
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCC(N2Cc3cc(CNC(=O)Nc4ccc(OCc5ccc(COCNC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)CCN6C(=C)C=CC6=O)cc5)cc4)ccc3C2=C)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is DXKSUSDDWZDCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N9O9/c1-29-6-18-41(47(63)52-29)57-25-37-22-36(12-17-40(37)33(57)5)23-50-48(64)55-38-13-15-39(16-14-38)66-27-35-10-8-34(9-11-35)26-65-28-51-46(62)32(4)54-43(59)24-49-45(61)31(3)53-42(58)20-21-56-30(2)7-19-44(56)60/h7-17,19,22,31-32,41H,1-2,5-6,18,20-21,23-28H2,3-4H3,(H,49,61)(H,51,62)(H,52,63)(H,53,58)(H,54,59)(H2,50,55,64).
What are the key properties of 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?
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 has a molecular weight of 902.02 g/mol, XLogP of 3.18, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176989948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).