[4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate

C62H95N3O20 — CID 158246137

IUPAC[4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(C[C@@H](C(=O)CC(C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc2ccc(COC(=O)C(C)(C)C)cc2)C(C)C)N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C62H95N3O20/c1-47(2)52(60(71)64-53(9-7-8-10-57(63)68)55(66)44-49-11-13-50(14-12-49)46-85-61(72)62(3,4)5)45-56(67)54(65-58(69)19-20-59(65)70)43-48-15-17-51(18-16-48)84-42-41-83-40-39-82-38-37-81-36-35-80-34-33-79-32-31-78-30-29-77-28-27-76-26-25-75-24-23-74-22-21-73-6/h11-20,47,52-54H,7-10,21-46H2,1-6H3,(H2,63,68)(H,64,71)/t52?,53-,54-/m0/s1
InChIKeyRVRMIOXLHOTFMY-KAPVVWPTSA-N
MW1202.44 g/mol
LogP4.38
Rot. Bonds53

About [4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate

[4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 158246137) has the molecular formula C62H95N3O20 and a molecular weight of 1202.44 g/mol. Its IUPAC name is [4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate
PubChem CID158246137
Molecular FormulaC62H95N3O20
Molecular Weight1202.44 g/mol
Exact Mass1201.65
IUPAC Name[4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(C[C@@H](C(=O)CC(C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc2ccc(COC(=O)C(C)(C)C)cc2)C(C)C)N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C62H95N3O20/c1-47(2)52(60(71)64-53(9-7-8-10-57(63)68)55(66)44-49-11-13-50(14-12-49)46-85-61(72)62(3,4)5)45-56(67)54(65-58(69)19-20-59(65)70)43-48-15-17-51(18-16-48)84-42-41-83-40-39-82-38-37-81-36-35-80-34-33-79-32-31-78-30-29-77-28-27-76-26-25-75-24-23-74-22-21-73-6/h11-20,47,52-54H,7-10,21-46H2,1-6H3,(H2,63,68)(H,64,71)/t52?,53-,54-/m0/s1
InChIKeyRVRMIOXLHOTFMY-KAPVVWPTSA-N
XLogP4.38
TPSA280.77 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds53
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001202.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[4-[(3S)-8-amino-3-[[(2S,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-yloctanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158283747
[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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-(4-iodooxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 154951279
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
[4-[6-(carbamoylamino)-3-[[(2S)-4,4-dimethyl-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158134626
carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158027713
(4S)-5-[[(2S)-1-[[(2S)-7-amino-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid
CID 167668170
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)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-3-[4-(4-methoxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138645609
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-1-hydroxy-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138645439
[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 159564876
(4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 129177868

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate (CID 158246137) is [4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(C[C@@H](C(=O)CC(C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc2ccc(COC(=O)C(C)(C)C)cc2)C(C)C)N2C(=O)C=CC2=O)cc1.
What is the InChIKey of [4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is RVRMIOXLHOTFMY-KAPVVWPTSA-N. The full InChI is InChI=1S/C62H95N3O20/c1-47(2)52(60(71)64-53(9-7-8-10-57(63)68)55(66)44-49-11-13-50(14-12-49)46-85-61(72)62(3,4)5)45-56(67)54(65-58(69)19-20-59(65)70)43-48-15-17-51(18-16-48)84-42-41-83-40-39-82-38-37-81-36-35-80-34-33-79-32-31-78-30-29-77-28-27-76-26-25-75-24-23-74-22-21-73-6/h11-20,47,52-54H,7-10,21-46H2,1-6H3,(H2,63,68)(H,64,71)/t52?,53-,54-/m0/s1.
What are the key properties of [4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate?
[4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 1202.44 g/mol, XLogP of 4.38, 53 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-8-amino-3-[[(2S,5S)-5-(2,5-dioxopyrrol-1-yl)-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158246137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).