methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate

C78H112N8O18 — CID 158331208

IUPACmethyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate
SMILESC=CCN(CCc1ccccc1)C(=O)CC[C@H](N)C(=O)OC.C=CCN(CCc1ccccc1)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.C=CCN(Cc1ccc(OC)cc1)C(=O)CC[C@H](N)C(=O)OC.C=CCN(Cc1ccc(OC)cc1)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C22H32N2O6.C22H32N2O5.C17H24N2O4.C17H24N2O3/c1-7-14-24(15-16-8-10-17(28-5)11-9-16)19(25)13-12-18(20(26)29-6)23-21(27)30-22(2,3)4;1-6-15-24(16-14-17-10-8-7-9-11-17)19(25)13-12-18(20(26)28-5)23-21(27)29-22(2,3)4;1-4-11-19(12-13-5-7-14(22-2)8-6-13)16(20)10-9-15(18)17(21)23-3;1-3-12-19(13-11-14-7-5-4-6-8-14)16(20)10-9-15(18)17(21)22-2/h7-11,18H,1,12-15H2,2-6H3,(H,23,27);6-11,18H,1,12-16H2,2-5H3,(H,23,27);4-8,15H,1,9-12,18H2,2-3H3;3-8,15H,1,9-13,18H2,2H3/t2*18-;2*15-/m0000/s1
InChIKeyGQAMBQCJXMIMNA-USICCBFWSA-N
MW1449.79 g/mol
LogP9.16
Rot. Bonds38

About methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate

methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate (PubChem CID 158331208) has the molecular formula C78H112N8O18 and a molecular weight of 1449.79 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate
PubChem CID158331208
Molecular FormulaC78H112N8O18
Molecular Weight1449.79 g/mol
Exact Mass1448.81
IUPAC Namemethyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate
SMILESC=CCN(CCc1ccccc1)C(=O)CC[C@H](N)C(=O)OC.C=CCN(CCc1ccccc1)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.C=CCN(Cc1ccc(OC)cc1)C(=O)CC[C@H](N)C(=O)OC.C=CCN(Cc1ccc(OC)cc1)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C22H32N2O6.C22H32N2O5.C17H24N2O4.C17H24N2O3/c1-7-14-24(15-16-8-10-17(28-5)11-9-16)19(25)13-12-18(20(26)29-6)23-21(27)30-22(2,3)4;1-6-15-24(16-14-17-10-8-7-9-11-17)19(25)13-12-18(20(26)28-5)23-21(27)29-22(2,3)4;1-4-11-19(12-13-5-7-14(22-2)8-6-13)16(20)10-9-15(18)17(21)23-3;1-3-12-19(13-11-14-7-5-4-6-8-14)16(20)10-9-15(18)17(21)22-2/h7-11,18H,1,12-15H2,2-6H3,(H,23,27);6-11,18H,1,12-16H2,2-5H3,(H,23,27);4-8,15H,1,9-12,18H2,2-3H3;3-8,15H,1,9-13,18H2,2H3/t2*18-;2*15-/m0000/s1
InChIKeyGQAMBQCJXMIMNA-USICCBFWSA-N
XLogP9.16
TPSA333.60 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.79
LogP ≤ 59.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate with MolForge

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Related Compounds

methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 69494840
methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate
CID 69494857
4-amino-N-benzyl-N-[2-(4-methoxyphenyl)ethyl]pentanamide
CID 120562136
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen
CID 144836107
methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 135383578
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 68716364
tert-butyl (2S)-6-[benzyl-[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,6-dioxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 11115196
methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 176858041
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate?
The IUPAC name of methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate (CID 158331208) is methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate is C=CCN(CCc1ccccc1)C(=O)CC[C@H](N)C(=O)OC.C=CCN(CCc1ccccc1)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.C=CCN(Cc1ccc(OC)cc1)C(=O)CC[C@H](N)C(=O)OC.C=CCN(Cc1ccc(OC)cc1)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate?
The InChIKey is GQAMBQCJXMIMNA-USICCBFWSA-N. The full InChI is InChI=1S/C22H32N2O6.C22H32N2O5.C17H24N2O4.C17H24N2O3/c1-7-14-24(15-16-8-10-17(28-5)11-9-16)19(25)13-12-18(20(26)29-6)23-21(27)30-22(2,3)4;1-6-15-24(16-14-17-10-8-7-9-11-17)19(25)13-12-18(20(26)28-5)23-21(27)29-22(2,3)4;1-4-11-19(12-13-5-7-14(22-2)8-6-13)16(20)10-9-15(18)17(21)23-3;1-3-12-19(13-11-14-7-5-4-6-8-14)16(20)10-9-15(18)17(21)22-2/h7-11,18H,1,12-15H2,2-6H3,(H,23,27);6-11,18H,1,12-16H2,2-5H3,(H,23,27);4-8,15H,1,9-12,18H2,2-3H3;3-8,15H,1,9-13,18H2,2H3/t2*18-;2*15-/m0000/s1.
What are the key properties of methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate?
methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate has a molecular weight of 1449.79 g/mol, XLogP of 9.16, 38 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate is sourced from PubChem (CID 158331208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).