[4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate

C44H67N3O15 — CID 161269842

IUPAC[4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@@H](CC(=O)CCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)C(=O)C[C@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C44H67N3O15/c1-31(2)36(38(50)28-34(7-6-16-46-43(45)55)37(49)27-32-8-10-33(11-9-32)30-61-42(54)44(3,4)5)29-35(48)14-17-56-19-21-58-23-25-60-26-24-59-22-20-57-18-15-41(53)62-47-39(51)12-13-40(47)52/h8-11,31,34,36H,6-7,12-30H2,1-5H3,(H3,45,46,55)/t34-,36+/m0/s1
InChIKeyVDQXPSLNEKAKAX-PUDHBBIYSA-N
MW878.03 g/mol
LogP3.61
Rot. Bonds34

About [4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate

[4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 161269842) has the molecular formula C44H67N3O15 and a molecular weight of 878.03 g/mol. Its IUPAC name is [4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate
PubChem CID161269842
Molecular FormulaC44H67N3O15
Molecular Weight878.03 g/mol
Exact Mass877.46
IUPAC Name[4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@@H](CC(=O)CCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)C(=O)C[C@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C44H67N3O15/c1-31(2)36(38(50)28-34(7-6-16-46-43(45)55)37(49)27-32-8-10-33(11-9-32)30-61-42(54)44(3,4)5)29-35(48)14-17-56-19-21-58-23-25-60-26-24-59-22-20-57-18-15-41(53)62-47-39(51)12-13-40(47)52/h8-11,31,34,36H,6-7,12-30H2,1-5H3,(H3,45,46,55)/t34-,36+/m0/s1
InChIKeyVDQXPSLNEKAKAX-PUDHBBIYSA-N
XLogP3.61
TPSA242.46 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.03
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158690789
[4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158134626
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[2-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-2-oxoethyl]carbamothioylamino]ethoxy]ethoxy]propanoate;ethane;propane
CID 145163851
[4-[[5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 148861047
[6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate
CID 167544526
[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
2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate
CID 162060842
2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid
CID 158155646
[4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 158056526
[4-[[(2S,5R)-5-[[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 158056525
(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 163255324

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate (CID 161269842) is [4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate is CC(C)[C@@H](CC(=O)CCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)C(=O)C[C@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is VDQXPSLNEKAKAX-PUDHBBIYSA-N. The full InChI is InChI=1S/C44H67N3O15/c1-31(2)36(38(50)28-34(7-6-16-46-43(45)55)37(49)27-32-8-10-33(11-9-32)30-61-42(54)44(3,4)5)29-35(48)14-17-56-19-21-58-23-25-60-26-24-59-22-20-57-18-15-41(53)62-47-39(51)12-13-40(47)52/h8-11,31,34,36H,6-7,12-30H2,1-5H3,(H3,45,46,55)/t34-,36+/m0/s1.
What are the key properties of [4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate?
[4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 878.03 g/mol, XLogP of 3.61, 34 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 161269842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).