[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

C57H95N9O20 — CID 138645439

IUPAC[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
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc([C@@H](CC(O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)C(C)(C)C)cc2)C(C)C)N2C(=O)C=CC2=O)nn1
InChIInChI=1S/C57H95N9O20/c1-43(2)52(54(71)61-46(8-7-15-59-56(58)73)53(70)60-45-11-9-44(10-12-45)42-86-55(72)57(3,4)5)62-49(67)40-48(66-50(68)13-14-51(66)69)47-41-65(64-63-47)16-17-75-20-21-77-24-25-79-28-29-81-32-33-83-36-37-85-39-38-84-35-34-82-31-30-80-27-26-78-23-22-76-19-18-74-6/h9-14,41,43,46,48-49,52,62,67H,7-8,15-40,42H2,1-6H3,(H,60,70)(H,61,71)(H3,58,59,73)/t46-,48+,49?,52-/m0/s1
InChIKeyKGGPGMAZADCYES-OHLDOUHVSA-N
MW1226.43 g/mol
LogP1.06
Rot. Bonds53

About [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

[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 (PubChem CID 138645439) has the molecular formula C57H95N9O20 and a molecular weight of 1226.43 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID138645439
Molecular FormulaC57H95N9O20
Molecular Weight1226.43 g/mol
Exact Mass1225.67
IUPAC Name[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
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc([C@@H](CC(O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)C(C)(C)C)cc2)C(C)C)N2C(=O)C=CC2=O)nn1
InChIInChI=1S/C57H95N9O20/c1-43(2)52(54(71)61-46(8-7-15-59-56(58)73)53(70)60-45-11-9-44(10-12-45)42-86-55(72)57(3,4)5)62-49(67)40-48(66-50(68)13-14-51(66)69)47-41-65(64-63-47)16-17-75-20-21-77-24-25-79-28-29-81-32-33-83-36-37-85-39-38-84-35-34-82-31-30-80-27-26-78-23-22-76-19-18-74-6/h9-14,41,43,46,48-49,52,62,67H,7-8,15-40,42H2,1-6H3,(H,60,70)(H,61,71)(H3,58,59,73)/t46-,48+,49?,52-/m0/s1
InChIKeyKGGPGMAZADCYES-OHLDOUHVSA-N
XLogP1.06
TPSA350.73 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds53
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.43
LogP ≤ 51.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138482614
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 166979839
[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
(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-1-oxobutane-2-sulfonic acid
CID 174353287
[4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 164976921
[4-[[2-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carbamate;ethane
CID 155582369
(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-(4-ethylphenyl)pentanamide
CID 146507149
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177817
tert-butyl N-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 134511153
(2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
CID 167089277
[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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethyl-3-sulfanylpropanoate
CID 170216135

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc([C@@H](CC(O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)C(C)(C)C)cc2)C(C)C)N2C(=O)C=CC2=O)nn1.
What is the InChIKey of [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?
The InChIKey is KGGPGMAZADCYES-OHLDOUHVSA-N. The full InChI is InChI=1S/C57H95N9O20/c1-43(2)52(54(71)61-46(8-7-15-59-56(58)73)53(70)60-45-11-9-44(10-12-45)42-86-55(72)57(3,4)5)62-49(67)40-48(66-50(68)13-14-51(66)69)47-41-65(64-63-47)16-17-75-20-21-77-24-25-79-28-29-81-32-33-83-36-37-85-39-38-84-35-34-82-31-30-80-27-26-78-23-22-76-19-18-74-6/h9-14,41,43,46,48-49,52,62,67H,7-8,15-40,42H2,1-6H3,(H,60,70)(H,61,71)(H3,58,59,73)/t46-,48+,49?,52-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 1226.43 g/mol, XLogP of 1.06, 53 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 138645439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).