(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

C39H44ClN9O9 — CID 166154411

IUPAC(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
SMILESNCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1Cl
InChIInChI=1S/C39H44ClN9O9/c40-29-16-27(46-39(57)44-18-24-6-9-28-26(14-24)21-49(38(28)56)31-10-11-32(50)48-37(31)55)8-7-25(29)12-13-58-22-45-34(52)19-43-36(54)30(15-23-4-2-1-3-5-23)47-35(53)20-42-33(51)17-41/h1-9,14,16,30-31H,10-13,15,17-22,41H2,(H,42,51)(H,43,54)(H,45,52)(H,47,53)(H2,44,46,57)(H,48,50,55)/t30-,31?/m0/s1
InChIKeyZHUYHJVEEPQKDV-FSRLHOSWSA-N
MW818.29 g/mol
LogP-0.03
Rot. Bonds18

About (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

(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 (PubChem CID 166154411) has the molecular formula C39H44ClN9O9 and a molecular weight of 818.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166154411
Molecular FormulaC39H44ClN9O9
Molecular Weight818.29 g/mol
Exact Mass817.30
IUPAC Name(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
SMILESNCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1Cl
InChIInChI=1S/C39H44ClN9O9/c40-29-16-27(46-39(57)44-18-24-6-9-28-26(14-24)21-49(38(28)56)31-10-11-32(50)48-37(31)55)8-7-25(29)12-13-58-22-45-34(52)19-43-36(54)30(15-23-4-2-1-3-5-23)47-35(53)20-42-33(51)17-41/h1-9,14,16,30-31H,10-13,15,17-22,41H2,(H,42,51)(H,43,54)(H,45,52)(H,47,53)(H2,44,46,57)(H,48,50,55)/t30-,31?/m0/s1
InChIKeyZHUYHJVEEPQKDV-FSRLHOSWSA-N
XLogP-0.03
TPSA259.26 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 58
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 171364370
1-[3-chloro-4-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393
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-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
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
1-(3-chloro-4-methoxyphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326053
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-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326129
1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 70944165
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-phenylphenyl)prop-2-ynamide
CID 167288982
2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
CID 150254031

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1Cl.
What is the InChIKey of (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?
The InChIKey is ZHUYHJVEEPQKDV-FSRLHOSWSA-N. The full InChI is InChI=1S/C39H44ClN9O9/c40-29-16-27(46-39(57)44-18-24-6-9-28-26(14-24)21-49(38(28)56)31-10-11-32(50)48-37(31)55)8-7-25(29)12-13-58-22-45-34(52)19-43-36(54)30(15-23-4-2-1-3-5-23)47-35(53)20-42-33(51)17-41/h1-9,14,16,30-31H,10-13,15,17-22,41H2,(H,42,51)(H,43,54)(H,45,52)(H,47,53)(H2,44,46,57)(H,48,50,55)/t30-,31?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 818.29 g/mol, XLogP of -0.03, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166154411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).