tert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate

C33H40N4O8S — CID 70074602

IUPACtert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C33H40N4O8S/c1-33(2,3)45-32(42)27-14-9-17-37(27)31(41)29(39)25(18-21-10-5-4-6-11-21)35-30(40)26(20-28(34)38)36-46(43,44)24-16-15-22-12-7-8-13-23(22)19-24/h4-8,10-13,15-16,19,25-27,29,36,39H,9,14,17-18,20H2,1-3H3,(H2,34,38)(H,35,40)/t25-,26-,27-,29?/m0/s1
InChIKeyALPMQXZOQNCZMQ-FMDDCKEBSA-N
MW652.77 g/mol
LogP1.78
Rot. Bonds12

About tert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 70074602) has the molecular formula C33H40N4O8S and a molecular weight of 652.77 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID70074602
Molecular FormulaC33H40N4O8S
Molecular Weight652.77 g/mol
Exact Mass652.26
IUPAC Nametert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C33H40N4O8S/c1-33(2,3)45-32(42)27-14-9-17-37(27)31(41)29(39)25(18-21-10-5-4-6-11-21)35-30(40)26(20-28(34)38)36-46(43,44)24-16-15-22-12-7-8-13-23(22)19-24/h4-8,10-13,15-16,19,25-27,29,36,39H,9,14,17-18,20H2,1-3H3,(H2,34,38)(H,35,40)/t25-,26-,27-,29?/m0/s1
InChIKeyALPMQXZOQNCZMQ-FMDDCKEBSA-N
XLogP1.78
TPSA185.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.77
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 1-[3-[[4-amino-4-oxo-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 20978824
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-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate
CID 70043732
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
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
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
(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
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
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
benzyl N-[4-amino-1-[[4-[2-(butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 20978798

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of 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) is tert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is ALPMQXZOQNCZMQ-FMDDCKEBSA-N. The full InChI is InChI=1S/C33H40N4O8S/c1-33(2,3)45-32(42)27-14-9-17-37(27)31(41)29(39)25(18-21-10-5-4-6-11-21)35-30(40)26(20-28(34)38)36-46(43,44)24-16-15-22-12-7-8-13-23(22)19-24/h4-8,10-13,15-16,19,25-27,29,36,39H,9,14,17-18,20H2,1-3H3,(H2,34,38)(H,35,40)/t25-,26-,27-,29?/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 652.77 g/mol, XLogP of 1.78, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(3S)-3-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70074602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).