benzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate

C31H41N5O8 — CID 70074878

IUPACbenzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate
SMILESCC(C)(CO)NC(=O)[C@@H]1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H41N5O8/c1-31(2,19-37)35-28(41)24-14-9-15-36(24)29(42)26(39)23(16-20-10-5-3-6-11-20)33-27(40)22(32)17-25(38)34-30(43)44-18-21-12-7-4-8-13-21/h3-8,10-13,22-24,26,37,39H,9,14-19,32H2,1-2H3,(H,33,40)(H,35,41)(H,34,38,43)/t22-,23?,24-,26?/m0/s1
InChIKeyCGMUAVABRHPAAD-UUPXXCRVSA-N
MW611.70 g/mol
LogP0.12
Rot. Bonds13

About benzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate

benzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate (PubChem CID 70074878) has the molecular formula C31H41N5O8 and a molecular weight of 611.70 g/mol. Its IUPAC name is benzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate
PubChem CID70074878
Molecular FormulaC31H41N5O8
Molecular Weight611.70 g/mol
Exact Mass611.30
IUPAC Namebenzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate
SMILESCC(C)(CO)NC(=O)[C@@H]1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H41N5O8/c1-31(2,19-37)35-28(41)24-14-9-15-36(24)29(42)26(39)23(16-20-10-5-3-6-11-20)33-27(40)22(32)17-25(38)34-30(43)44-18-21-12-7-4-8-13-21/h3-8,10-13,22-24,26,37,39H,9,14-19,32H2,1-2H3,(H,33,40)(H,35,41)(H,34,38,43)/t22-,23?,24-,26?/m0/s1
InChIKeyCGMUAVABRHPAAD-UUPXXCRVSA-N
XLogP0.12
TPSA200.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 50.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

(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)-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
(2S)-2-amino-N-[4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N'-(quinoxaline-2-carbonyl)butanediamide
CID 21146530
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
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
benzyl N-[3-hydroxy-4-[(2S)-2-[[(2S)-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamate
CID 70074144
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
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
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-[[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
methyl (2S)-2-[[(2S,3S)-2-[[1-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 56671664

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate?
The IUPAC name of benzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate (CID 70074878) is benzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate?
The canonical SMILES for benzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate is CC(C)(CO)NC(=O)[C@@H]1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate?
The InChIKey is CGMUAVABRHPAAD-UUPXXCRVSA-N. The full InChI is InChI=1S/C31H41N5O8/c1-31(2,19-37)35-28(41)24-14-9-15-36(24)29(42)26(39)23(16-20-10-5-3-6-11-20)33-27(40)22(32)17-25(38)34-30(43)44-18-21-12-7-4-8-13-21/h3-8,10-13,22-24,26,37,39H,9,14-19,32H2,1-2H3,(H,33,40)(H,35,41)(H,34,38,43)/t22-,23?,24-,26?/m0/s1.
What are the key properties of benzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate?
benzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate has a molecular weight of 611.70 g/mol, XLogP of 0.12, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-3-amino-4-[[3-hydroxy-4-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoyl]carbamate is sourced from PubChem (CID 70074878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).