[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate

C52H82N8O18S — CID 155633740

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate
SMILESCc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC#Cc2cnc(S(C)(=O)=O)nc2)ccc1COC(=O)C(C)(C)C
InChIInChI=1S/C52H82N8O18S/c1-40-34-43(14-13-42(40)37-78-49(65)52(2,3)4)59-48(64)44(11-9-15-56-50(53)66)60-47(63)39-77-38-46(62)55-17-19-70-21-23-72-25-27-74-29-31-76-33-32-75-30-28-73-26-24-71-22-20-69-18-16-54-45(61)12-8-6-7-10-41-35-57-51(58-36-41)79(5,67)68/h13-14,34-36,44H,6,8-9,11-12,15-33,37-39H2,1-5H3,(H,54,61)(H,55,62)(H,59,64)(H,60,63)(H3,53,56,66)/t44-/m0/s1
InChIKeyNPKKKAYMLRBFSQ-SJARJILFSA-N
MW1139.33 g/mol
LogP0.75
Rot. Bonds44

About [4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate (PubChem CID 155633740) has the molecular formula C52H82N8O18S and a molecular weight of 1139.33 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate
PubChem CID155633740
Molecular FormulaC52H82N8O18S
Molecular Weight1139.33 g/mol
Exact Mass1138.55
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate
SMILESCc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC#Cc2cnc(S(C)(=O)=O)nc2)ccc1COC(=O)C(C)(C)C
InChIInChI=1S/C52H82N8O18S/c1-40-34-43(14-13-42(40)37-78-49(65)52(2,3)4)59-48(64)44(11-9-15-56-50(53)66)60-47(63)39-77-38-46(62)55-17-19-70-21-23-72-25-27-74-29-31-76-33-32-75-30-28-73-26-24-71-22-20-69-18-16-54-45(61)12-8-6-7-10-41-35-57-51(58-36-41)79(5,67)68/h13-14,34-36,44H,6,8-9,11-12,15-33,37-39H2,1-5H3,(H,54,61)(H,55,62)(H,59,64)(H,60,63)(H3,53,56,66)/t44-/m0/s1
InChIKeyNPKKKAYMLRBFSQ-SJARJILFSA-N
XLogP0.75
TPSA340.81 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.33
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

1-[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-4-oxopentanoyl]amino]phenyl]ethyl 2,2-dimethylpropanoate
CID 158128695
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 176791342
N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide
CID 174223499
[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate
CID 155633694
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate
CID 170378188
1-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]phenyl]ethyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate
CID 170378373
[6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid
CID 170163388
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177817
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 176753661
[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[ethyl-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-2-methoxy-3-methyl-4-oxobutyl]amino]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 163607662
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 166979839
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane
CID 177324434

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate (CID 155633740) is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate is Cc1cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC#Cc2cnc(S(C)(=O)=O)nc2)ccc1COC(=O)C(C)(C)C.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is NPKKKAYMLRBFSQ-SJARJILFSA-N. The full InChI is InChI=1S/C52H82N8O18S/c1-40-34-43(14-13-42(40)37-78-49(65)52(2,3)4)59-48(64)44(11-9-15-56-50(53)66)60-47(63)39-77-38-46(62)55-17-19-70-21-23-72-25-27-74-29-31-76-33-32-75-30-28-73-26-24-71-22-20-69-18-16-54-45(61)12-8-6-7-10-41-35-57-51(58-36-41)79(5,67)68/h13-14,34-36,44H,6,8-9,11-12,15-33,37-39H2,1-5H3,(H,54,61)(H,55,62)(H,59,64)(H,60,63)(H3,53,56,66)/t44-/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate?
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 1139.33 g/mol, XLogP of 0.75, 44 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 155633740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).