tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate

C32H44N6O5S — CID 56979735

IUPACtert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate
SMILESCC(C)(C)OC(=O)[C@@](O)(c1nccs1)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C32H44N6O5S/c1-31(2,3)43-30(41)32(42,29-35-14-15-44-29)26(17-22-12-8-5-9-13-22)38-28(40)25(18-23-19-34-20-36-23)37-27(39)24(33)16-21-10-6-4-7-11-21/h4,6-7,10-11,14-15,19-20,22,24-26,42H,5,8-9,12-13,16-18,33H2,1-3H3,(H,34,36)(H,37,39)(H,38,40)/t24?,25?,26-,32-/m0/s1
InChIKeyYFPZCZJLAKOUNZ-XCPJXTMOSA-N
MW624.81 g/mol
LogP3.15
Rot. Bonds13

About tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate

tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate (PubChem CID 56979735) has the molecular formula C32H44N6O5S and a molecular weight of 624.81 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate
PubChem CID56979735
Molecular FormulaC32H44N6O5S
Molecular Weight624.81 g/mol
Exact Mass624.31
IUPAC Nametert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate
SMILESCC(C)(C)OC(=O)[C@@](O)(c1nccs1)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C32H44N6O5S/c1-31(2,3)43-30(41)32(42,29-35-14-15-44-29)26(17-22-12-8-5-9-13-22)38-28(40)25(18-23-19-34-20-36-23)37-27(39)24(33)16-21-10-6-4-7-11-21/h4,6-7,10-11,14-15,19-20,22,24-26,42H,5,8-9,12-13,16-18,33H2,1-3H3,(H,34,36)(H,37,39)(H,38,40)/t24?,25?,26-,32-/m0/s1
InChIKeyYFPZCZJLAKOUNZ-XCPJXTMOSA-N
XLogP3.15
TPSA172.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.81
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-N-[1-[[(2S,3S,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 67723315
tert-butyl N-[(2S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70054463
tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate
CID 15021506
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10417128
(3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-cyclohexyl-3-hydroxy-N-(2-methylpropyl)pentanamide
CID 70368972
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 174531740
2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
CID 67852155
(3S)-2-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butanoic acid
CID 70362533
4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide
CID 15021699
(2S)-2-amino-N-[(1S,2R)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 22843376
2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 22879321
2-morpholin-4-ylethyl N-[(1S,3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-propan-2-ylpentyl]carbamate
CID 14991481

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate?
The IUPAC name of tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate (CID 56979735) is tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate?
The canonical SMILES for tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate is CC(C)(C)OC(=O)[C@@](O)(c1nccs1)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate?
The InChIKey is YFPZCZJLAKOUNZ-XCPJXTMOSA-N. The full InChI is InChI=1S/C32H44N6O5S/c1-31(2,3)43-30(41)32(42,29-35-14-15-44-29)26(17-22-12-8-5-9-13-22)38-28(40)25(18-23-19-34-20-36-23)37-27(39)24(33)16-21-10-6-4-7-11-21/h4,6-7,10-11,14-15,19-20,22,24-26,42H,5,8-9,12-13,16-18,33H2,1-3H3,(H,34,36)(H,37,39)(H,38,40)/t24?,25?,26-,32-/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate?
tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate has a molecular weight of 624.81 g/mol, XLogP of 3.15, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate is sourced from PubChem (CID 56979735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).