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

C41H57N5O11S — CID 158128695

IUPAC1-[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
SMILESCC(OC(=O)C(C)(C)C)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)COCC(=O)CCCOCCCC(=O)CCCC#Cc2cnc(S(C)(=O)=O)nc2)cc1
InChIInChI=1S/C41H57N5O11S/c1-29(57-38(51)41(2,3)4)31-17-19-33(20-18-31)46-37(50)32(13-9-21-43-39(42)52)24-36(49)28-56-27-35(48)16-11-23-55-22-10-15-34(47)14-8-6-7-12-30-25-44-40(45-26-30)58(5,53)54/h17-20,25-26,29,32H,6,8-11,13-16,21-24,27-28H2,1-5H3,(H,46,50)(H3,42,43,52)/t29?,32-/m1/s1
InChIKeyCIAGZEGYVWKYFY-CUPMVOCTSA-N
MW828.00 g/mol
LogP4.45
Rot. Bonds26

About 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

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 (PubChem CID 158128695) has the molecular formula C41H57N5O11S and a molecular weight of 828.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158128695
Molecular FormulaC41H57N5O11S
Molecular Weight828.00 g/mol
Exact Mass827.38
IUPAC Name1-[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
SMILESCC(OC(=O)C(C)(C)C)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)COCC(=O)CCCOCCCC(=O)CCCC#Cc2cnc(S(C)(=O)=O)nc2)cc1
InChIInChI=1S/C41H57N5O11S/c1-29(57-38(51)41(2,3)4)31-17-19-33(20-18-31)46-37(50)32(13-9-21-43-39(42)52)24-36(49)28-56-27-35(48)16-11-23-55-22-10-15-34(47)14-8-6-7-12-30-25-44-40(45-26-30)58(5,53)54/h17-20,25-26,29,32H,6,8-11,13-16,21-24,27-28H2,1-5H3,(H,46,50)(H3,42,43,52)/t29?,32-/m1/s1
InChIKeyCIAGZEGYVWKYFY-CUPMVOCTSA-N
XLogP4.45
TPSA240.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.00
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[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
[4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate
CID 159154167
[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
[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]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 159977159
[4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate
CID 158916091
[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-[5-[2-[1-methyl-4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]piperidin-1-ium-1-yl]ethoxy]-2-oxopentoxy]-4-oxopentanoyl]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 159144636
[4-[[5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 148861047
[4-[[2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 164947160
[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 165088520
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
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethylpentoxy)propanoylamino]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 163499254
[4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157441864

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(OC(=O)C(C)(C)C)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)COCC(=O)CCCOCCCC(=O)CCCC#Cc2cnc(S(C)(=O)=O)nc2)cc1.
What is the InChIKey of 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?
The InChIKey is CIAGZEGYVWKYFY-CUPMVOCTSA-N. The full InChI is InChI=1S/C41H57N5O11S/c1-29(57-38(51)41(2,3)4)31-17-19-33(20-18-31)46-37(50)32(13-9-21-43-39(42)52)24-36(49)28-56-27-35(48)16-11-23-55-22-10-15-34(47)14-8-6-7-12-30-25-44-40(45-26-30)58(5,53)54/h17-20,25-26,29,32H,6,8-11,13-16,21-24,27-28H2,1-5H3,(H,46,50)(H3,42,43,52)/t29?,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 828.00 g/mol, XLogP of 4.45, 26 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158128695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).