benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C36H50N6O9 — CID 70082605

IUPACbenzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)O[C@@H]1C[C@@H](C(=O)NC(C)(C)C)N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C36H50N6O9/c1-35(2,3)40-31(46)27-18-24(51-34(49)41-36(4,5)6)20-42(27)32(47)29(44)25(17-22-13-9-7-10-14-22)38-30(45)26(19-28(37)43)39-33(48)50-21-23-15-11-8-12-16-23/h7-16,24-27,29,44H,17-21H2,1-6H3,(H2,37,43)(H,38,45)(H,39,48)(H,40,46)(H,41,49)/t24-,25+,26+,27+,29+/m1/s1
InChIKeyYVZBRKUUSOURAC-IYYUCAQOSA-N
MW710.83 g/mol
LogP1.65
Rot. Bonds13

About benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 70082605) has the molecular formula C36H50N6O9 and a molecular weight of 710.83 g/mol. Its IUPAC name is benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID70082605
Molecular FormulaC36H50N6O9
Molecular Weight710.83 g/mol
Exact Mass710.36
IUPAC Namebenzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)O[C@@H]1C[C@@H](C(=O)NC(C)(C)C)N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C36H50N6O9/c1-35(2,3)40-31(46)27-18-24(51-34(49)41-36(4,5)6)20-42(27)32(47)29(44)25(17-22-13-9-7-10-14-22)38-30(45)26(19-28(37)43)39-33(48)50-21-23-15-11-8-12-16-23/h7-16,24-27,29,44H,17-21H2,1-6H3,(H2,37,43)(H,38,45)(H,39,48)(H,40,46)(H,41,49)/t24-,25+,26+,27+,29+/m1/s1
InChIKeyYVZBRKUUSOURAC-IYYUCAQOSA-N
XLogP1.65
TPSA218.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.83
LogP ≤ 51.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 5328739
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
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 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
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-[4-amino-1-[[4-[[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 20978809
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate
CID 70041394
benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate
CID 10507564
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
(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
tert-butyl (2S)-1-[2-hydroxy-3-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 70074159
benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 3011025

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 70082605) is benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)NC(=O)O[C@@H]1C[C@@H](C(=O)NC(C)(C)C)N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is YVZBRKUUSOURAC-IYYUCAQOSA-N. The full InChI is InChI=1S/C36H50N6O9/c1-35(2,3)40-31(46)27-18-24(51-34(49)41-36(4,5)6)20-42(27)32(47)29(44)25(17-22-13-9-7-10-14-22)38-30(45)26(19-28(37)43)39-33(48)50-21-23-15-11-8-12-16-23/h7-16,24-27,29,44H,17-21H2,1-6H3,(H2,37,43)(H,38,45)(H,39,48)(H,40,46)(H,41,49)/t24-,25+,26+,27+,29+/m1/s1.
What are the key properties of benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 710.83 g/mol, XLogP of 1.65, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(tert-butylcarbamoyloxy)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 70082605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).