tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate

C31H40N4O8 — CID 20978824

IUPACtert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)COc1ccccc1
InChIInChI=1S/C31H40N4O8/c1-31(2,3)43-30(41)24-15-10-16-35(24)29(40)27(38)22(17-20-11-6-4-7-12-20)34-28(39)23(18-25(32)36)33-26(37)19-42-21-13-8-5-9-14-21/h4-9,11-14,22-24,27,38H,10,15-19H2,1-3H3,(H2,32,36)(H,33,37)(H,34,39)
InChIKeyNKUILDDWVRNTRE-UHFFFAOYSA-N
MW596.68 g/mol
LogP0.85
Rot. Bonds13

About tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate

tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 20978824) has the molecular formula C31H40N4O8 and a molecular weight of 596.68 g/mol. Its IUPAC name is tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID20978824
Molecular FormulaC31H40N4O8
Molecular Weight596.68 g/mol
Exact Mass596.28
IUPAC Nametert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)COc1ccccc1
InChIInChI=1S/C31H40N4O8/c1-31(2,3)43-30(41)24-15-10-16-35(24)29(40)27(38)22(17-20-11-6-4-7-12-20)34-28(39)23(18-25(32)36)33-26(37)19-42-21-13-8-5-9-14-21/h4-9,11-14,22-24,27,38H,10,15-19H2,1-3H3,(H2,32,36)(H,33,37)(H,34,39)
InChIKeyNKUILDDWVRNTRE-UHFFFAOYSA-N
XLogP0.85
TPSA177.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 70074602
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 10554908
tert-butyl (2S)-1-[2-hydroxy-3-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 70074159
tert-butyl (2S)-1-[2-hydroxy-3-[[(2S)-4-morpholin-4-yl-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 70073655
(2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
CID 501785
benzyl N-[(2R)-1-[[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11803129
tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate
CID 70043732
butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 70051330
benzyl N-[(2R)-4-amino-1-[[(2R,3R)-4-[2-(tert-butylcarbamoyl)azetidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 70050286
(2S)-2-amino-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
CID 67722783
N-[4-[2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(quinoxaline-2-carbonylamino)butanediamide
CID 78187048
(2S)-1-[(3S)-3-[[(2S)-4-amino-2-[(2-methylpiperidin-2-yl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 70073592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate (CID 20978824) is tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)COc1ccccc1.
What is the InChIKey of tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is NKUILDDWVRNTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O8/c1-31(2,3)43-30(41)24-15-10-16-35(24)29(40)27(38)22(17-20-11-6-4-7-12-20)34-28(39)23(18-25(32)36)33-26(37)19-42-21-13-8-5-9-14-21/h4-9,11-14,22-24,27,38H,10,15-19H2,1-3H3,(H2,32,36)(H,33,37)(H,34,39).
What are the key properties of tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate?
tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 596.68 g/mol, XLogP of 0.85, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 20978824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).