ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate

C48H53N3O10 — CID 99695137

IUPACethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate
SMILESCCOC(=O)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@@H](C)O
InChIInChI=1S/C48H53N3O10/c1-3-57-47(55)43(34(2)52)51-46(54)40(26-16-17-27-49-48(56)61-33-38-24-14-7-15-25-38)50-45(53)39-28-41(58-30-35-18-8-4-9-19-35)44(60-32-37-22-12-6-13-23-37)42(29-39)59-31-36-20-10-5-11-21-36/h4-15,18-25,28-29,34,40,43,52H,3,16-17,26-27,30-33H2,1-2H3,(H,49,56)(H,50,53)(H,51,54)/t34-,40+,43-/m1/s1
InChIKeyYICNUPSLZMEGEF-ZLLWNTCCSA-N
MW831.96 g/mol
LogP7.05
Rot. Bonds23

About ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate

ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate (PubChem CID 99695137) has the molecular formula C48H53N3O10 and a molecular weight of 831.96 g/mol. Its IUPAC name is ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate
PubChem CID99695137
Molecular FormulaC48H53N3O10
Molecular Weight831.96 g/mol
Exact Mass831.37
IUPAC Nameethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate
SMILESCCOC(=O)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@@H](C)O
InChIInChI=1S/C48H53N3O10/c1-3-57-47(55)43(34(2)52)51-46(54)40(26-16-17-27-49-48(56)61-33-38-24-14-7-15-25-38)50-45(53)39-28-41(58-30-35-18-8-4-9-19-35)44(60-32-37-22-12-6-13-23-37)42(29-39)59-31-36-20-10-5-11-21-36/h4-15,18-25,28-29,34,40,43,52H,3,16-17,26-27,30-33H2,1-2H3,(H,49,56)(H,50,53)(H,51,54)/t34-,40+,43-/m1/s1
InChIKeyYICNUPSLZMEGEF-ZLLWNTCCSA-N
XLogP7.05
TPSA170.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.96
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate with MolForge

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Related Compounds

methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate
CID 99648353
(2S)-6-amino-2-[[(2R)-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
CID 25160724
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl (2S)-3-methyl-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 178180173
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate
CID 175774912
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
methyl 3-hydroxy-2-[[2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 3130513
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate?
The IUPAC name of ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate (CID 99695137) is ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate.
What is the SMILES notation for ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate?
The canonical SMILES for ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate is CCOC(=O)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@@H](C)O.
What is the InChIKey of ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate?
The InChIKey is YICNUPSLZMEGEF-ZLLWNTCCSA-N. The full InChI is InChI=1S/C48H53N3O10/c1-3-57-47(55)43(34(2)52)51-46(54)40(26-16-17-27-49-48(56)61-33-38-24-14-7-15-25-38)50-45(53)39-28-41(58-30-35-18-8-4-9-19-35)44(60-32-37-22-12-6-13-23-37)42(29-39)59-31-36-20-10-5-11-21-36/h4-15,18-25,28-29,34,40,43,52H,3,16-17,26-27,30-33H2,1-2H3,(H,49,56)(H,50,53)(H,51,54)/t34-,40+,43-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate?
ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate has a molecular weight of 831.96 g/mol, XLogP of 7.05, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-hydroxy-2-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoyl]amino]butanoate is sourced from PubChem (CID 99695137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).