phenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C32H40N2O7 — CID 168785833

IUPACphenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Oc2ccccc2)C(C)(C)C)c(OCCCOC)c1
InChIInChI=1S/C32H40N2O7/c1-6-22-13-14-23(28(19-22)40-18-10-17-39-5)15-16-27(36)26-20-24(35)21-34(26)30(37)29(32(2,3)4)33-31(38)41-25-11-8-7-9-12-25/h1,7-9,11-14,19,24,26,29,35H,10,15-18,20-21H2,2-5H3,(H,33,38)/t24-,26+,29-/m1/s1
InChIKeyINADVLQDOCVKKB-DOBADDLBSA-N
MW564.68 g/mol
LogP3.75
Rot. Bonds12

About phenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

phenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 168785833) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is phenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID168785833
Molecular FormulaC32H40N2O7
Molecular Weight564.68 g/mol
Exact Mass564.28
IUPAC Namephenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Oc2ccccc2)C(C)(C)C)c(OCCCOC)c1
InChIInChI=1S/C32H40N2O7/c1-6-22-13-14-23(28(19-22)40-18-10-17-39-5)15-16-27(36)26-20-24(35)21-34(26)30(37)29(32(2,3)4)33-31(38)41-25-11-8-7-9-12-25/h1,7-9,11-14,19,24,26,29,35H,10,15-18,20-21H2,2-5H3,(H,33,38)/t24-,26+,29-/m1/s1
InChIKeyINADVLQDOCVKKB-DOBADDLBSA-N
XLogP3.75
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

phenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 170438835
tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170329377
1-[2-[[3-[2-[4-(aminomethyl)-3-(3-methoxypropoxy)phenyl]ethynyl]cyclopenta-1,4-dien-1-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 167284594
[1-[(2S,4R)-2-[[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 170329447
8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid
CID 170329507
9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid
CID 170329207
1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976558
N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 168786001
methyl 1-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate
CID 166458386
methyl 6-[[(2S)-1-[(2S,4R)-2-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 170584064
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of phenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 168785833) is phenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for phenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Oc2ccccc2)C(C)(C)C)c(OCCCOC)c1.
What is the InChIKey of phenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is INADVLQDOCVKKB-DOBADDLBSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-6-22-13-14-23(28(19-22)40-18-10-17-39-5)15-16-27(36)26-20-24(35)21-34(26)30(37)29(32(2,3)4)33-31(38)41-25-11-8-7-9-12-25/h1,7-9,11-14,19,24,26,29,35H,10,15-18,20-21H2,2-5H3,(H,33,38)/t24-,26+,29-/m1/s1.
What are the key properties of phenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
phenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 564.68 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 168785833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).