[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate

C55H70ClN11O13 — CID 162158350

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCOCCc2ccc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2Cl)cc1
InChIInChI=1S/C55H70ClN11O13/c1-33(2)48(63-44(68)9-5-4-6-24-66-46(70)20-21-47(66)71)51(74)62-42(8-7-23-58-53(57)76)49(72)60-38-14-10-34(11-15-38)32-80-55(78)65(3)25-27-79-26-22-36-13-16-39(29-41(36)56)61-54(77)59-30-35-12-17-40-37(28-35)31-67(52(40)75)43-18-19-45(69)64-50(43)73/h10-17,20-21,28-29,33,42-43,46,48,70H,4-9,18-19,22-27,30-32H2,1-3H3,(H,60,72)(H,62,74)(H,63,68)(H3,57,58,76)(H2,59,61,77)(H,64,69,73)/t42-,43?,46?,48-/m0/s1
InChIKeyZMDBQCJYCGIFBY-UYTPUDLQSA-N
MW1128.68 g/mol
LogP3.54
Rot. Bonds28

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate (PubChem CID 162158350) has the molecular formula C55H70ClN11O13 and a molecular weight of 1128.68 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate
PubChem CID162158350
Molecular FormulaC55H70ClN11O13
Molecular Weight1128.68 g/mol
Exact Mass1127.48
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCOCCc2ccc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2Cl)cc1
InChIInChI=1S/C55H70ClN11O13/c1-33(2)48(63-44(68)9-5-4-6-24-66-46(70)20-21-47(66)71)51(74)62-42(8-7-23-58-53(57)76)49(72)60-38-14-10-34(11-15-38)32-80-55(78)65(3)25-27-79-26-22-36-13-16-39(29-41(36)56)61-54(77)59-30-35-12-17-40-37(28-35)31-67(52(40)75)43-18-19-45(69)64-50(43)73/h10-17,20-21,28-29,33,42-43,46,48,70H,4-9,18-19,22-27,30-32H2,1-3H3,(H,60,72)(H,62,74)(H,63,68)(H3,57,58,76)(H2,59,61,77)(H,64,69,73)/t42-,43?,46?,48-/m0/s1
InChIKeyZMDBQCJYCGIFBY-UYTPUDLQSA-N
XLogP3.54
TPSA329.34 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.68
LogP ≤ 53.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

[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-[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
2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 126698491
(2R)-3-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid
CID 146555537
1-[3-chloro-4-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 122472539
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
(4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate
CID 166154400
[4-[[2-[[2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123403414
(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
tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 166778912
[4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate
CID 130456380

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate (CID 162158350) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCOCCc2ccc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2Cl)cc1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate?
The InChIKey is ZMDBQCJYCGIFBY-UYTPUDLQSA-N. The full InChI is InChI=1S/C55H70ClN11O13/c1-33(2)48(63-44(68)9-5-4-6-24-66-46(70)20-21-47(66)71)51(74)62-42(8-7-23-58-53(57)76)49(72)60-38-14-10-34(11-15-38)32-80-55(78)65(3)25-27-79-26-22-36-13-16-39(29-41(36)56)61-54(77)59-30-35-12-17-40-37(28-35)31-67(52(40)75)43-18-19-45(69)64-50(43)73/h10-17,20-21,28-29,33,42-43,46,48,70H,4-9,18-19,22-27,30-32H2,1-3H3,(H,60,72)(H,62,74)(H,63,68)(H3,57,58,76)(H2,59,61,77)(H,64,69,73)/t42-,43?,46?,48-/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate has a molecular weight of 1128.68 g/mol, XLogP of 3.54, 28 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 162158350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).