ethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane

C47H71N3O13S — CID 158196741

IUPACethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane
SMILESC.CCOC(=O)[C@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)C[C@@H](C(=O)OCC)c1ccccc1)NC(=O)OC(C)(C)C.CCOC(=O)[C@H](CCC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H44N2O8S.C13H23NO5.CH4/c1-6-41-30(38)25(24-16-12-9-13-17-24)20-28(36)27(22-44-21-23-14-10-8-11-15-23)34-29(37)19-18-26(31(39)42-7-2)35-32(40)43-33(3,4)5;1-6-18-11(16)10(8-7-9(2)15)14-12(17)19-13(3,4)5;/h8-17,25-27H,6-7,18-22H2,1-5H3,(H,34,37)(H,35,40);10H,6-8H2,1-5H3,(H,14,17);1H4/t25-,26+,27+;10-;/m10./s1
InChIKeyGAKSWCJFQKTXSO-OKINSGGMSA-N
MW918.16 g/mol
LogP7.40
Rot. Bonds23

About ethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane

ethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane (PubChem CID 158196741) has the molecular formula C47H71N3O13S and a molecular weight of 918.16 g/mol. Its IUPAC name is ethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane.

Molecular Properties

Compound Nameethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane
PubChem CID158196741
Molecular FormulaC47H71N3O13S
Molecular Weight918.16 g/mol
Exact Mass917.47
IUPAC Nameethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane
SMILESC.CCOC(=O)[C@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)C[C@@H](C(=O)OCC)c1ccccc1)NC(=O)OC(C)(C)C.CCOC(=O)[C@H](CCC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H44N2O8S.C13H23NO5.CH4/c1-6-41-30(38)25(24-16-12-9-13-17-24)20-28(36)27(22-44-21-23-14-10-8-11-15-23)34-29(37)19-18-26(31(39)42-7-2)35-32(40)43-33(3,4)5;1-6-18-11(16)10(8-7-9(2)15)14-12(17)19-13(3,4)5;/h8-17,25-27H,6-7,18-22H2,1-5H3,(H,34,37)(H,35,40);10H,6-8H2,1-5H3,(H,14,17);1H4/t25-,26+,27+;10-;/m10./s1
InChIKeyGAKSWCJFQKTXSO-OKINSGGMSA-N
XLogP7.40
TPSA218.80 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.16
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1S)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 91827710
ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 74424728
methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 130272585
diethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
CID 175449754
ethyl (2R)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10545741
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane?
The IUPAC name of ethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane (CID 158196741) is ethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane.
What is the SMILES notation for ethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane?
The canonical SMILES for ethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane is C.CCOC(=O)[C@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)C[C@@H](C(=O)OCC)c1ccccc1)NC(=O)OC(C)(C)C.CCOC(=O)[C@H](CCC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane?
The InChIKey is GAKSWCJFQKTXSO-OKINSGGMSA-N. The full InChI is InChI=1S/C33H44N2O8S.C13H23NO5.CH4/c1-6-41-30(38)25(24-16-12-9-13-17-24)20-28(36)27(22-44-21-23-14-10-8-11-15-23)34-29(37)19-18-26(31(39)42-7-2)35-32(40)43-33(3,4)5;1-6-18-11(16)10(8-7-9(2)15)14-12(17)19-13(3,4)5;/h8-17,25-27H,6-7,18-22H2,1-5H3,(H,34,37)(H,35,40);10H,6-8H2,1-5H3,(H,14,17);1H4/t25-,26+,27+;10-;/m10./s1.
What are the key properties of ethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane?
ethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane has a molecular weight of 918.16 g/mol, XLogP of 7.40, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5R)-6-benzylsulfanyl-5-[[(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-oxo-2-phenylhexanoate;ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate;methane is sourced from PubChem (CID 158196741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).