2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate

C93H106N8O28 — CID 160922251

IUPAC2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate
SMILESCOC(=O)COc1ccc(C[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC)C(=O)NCCCCc2ccccc2)cc1C(=O)OC.COC(=O)COc1ccc(C[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC)C(=O)O)cc1C(=O)OC.COC(=O)NC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C35H41N3O9.C33H37N3O9.C25H28N2O10/c1-44-31(39)23-47-30-18-17-26(20-27(30)34(42)45-2)22-28(32(40)36-19-11-10-14-24-12-6-4-7-13-24)37-33(41)29(38-35(43)46-3)21-25-15-8-5-9-16-25;1-44-33(43)36-27(19-23-13-6-3-7-14-23)31(40)35-26(30(39)34-17-9-8-12-22-10-4-2-5-11-22)20-24-15-16-28(45-21-29(37)38)25(18-24)32(41)42;1-34-21(28)14-37-20-10-9-16(11-17(20)24(32)35-2)13-19(23(30)31)26-22(29)18(27-25(33)36-3)12-15-7-5-4-6-8-15/h4-9,12-13,15-18,20,28-29H,10-11,14,19,21-23H2,1-3H3,(H,36,40)(H,37,41)(H,38,43);2-7,10-11,13-16,18,26-27H,8-9,12,17,19-21H2,1H3,(H,34,39)(H,35,40)(H,36,43)(H,37,38)(H,41,42);4-11,18-19H,12-14H2,1-3H3,(H,26,29)(H,27,33)(H,30,31)/t28-,29?;26-,27?;18?,19-/m000/s1
InChIKeySSEKHWRVHNCXLS-ACXYUBDZSA-N
MW1783.90 g/mol
LogP7.24
Rot. Bonds46

About 2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate

2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate (PubChem CID 160922251) has the molecular formula C93H106N8O28 and a molecular weight of 1783.90 g/mol. Its IUPAC name is 2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate
PubChem CID160922251
Molecular FormulaC93H106N8O28
Molecular Weight1783.90 g/mol
Exact Mass1782.71
IUPAC Name2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate
SMILESCOC(=O)COc1ccc(C[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC)C(=O)NCCCCc2ccccc2)cc1C(=O)OC.COC(=O)COc1ccc(C[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC)C(=O)O)cc1C(=O)OC.COC(=O)NC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C35H41N3O9.C33H37N3O9.C25H28N2O10/c1-44-31(39)23-47-30-18-17-26(20-27(30)34(42)45-2)22-28(32(40)36-19-11-10-14-24-12-6-4-7-13-24)37-33(41)29(38-35(43)46-3)21-25-15-8-5-9-16-25;1-44-33(43)36-27(19-23-13-6-3-7-14-23)31(40)35-26(30(39)34-17-9-8-12-22-10-4-2-5-11-22)20-24-15-16-28(45-21-29(37)38)25(18-24)32(41)42;1-34-21(28)14-37-20-10-9-16(11-17(20)24(32)35-2)13-19(23(30)31)26-22(29)18(27-25(33)36-3)12-15-7-5-4-6-8-15/h4-9,12-13,15-18,20,28-29H,10-11,14,19,21-23H2,1-3H3,(H,36,40)(H,37,41)(H,38,43);2-7,10-11,13-16,18,26-27H,8-9,12,17,19-21H2,1H3,(H,34,39)(H,35,40)(H,36,43)(H,37,38)(H,41,42);4-11,18-19H,12-14H2,1-3H3,(H,26,29)(H,27,33)(H,30,31)/t28-,29?;26-,27?;18?,19-/m000/s1
InChIKeySSEKHWRVHNCXLS-ACXYUBDZSA-N
XLogP7.24
TPSA505.28 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds46
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001783.90
LogP ≤ 57.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate with MolForge

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Related Compounds

5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid
CID 10229679
disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride
CID 173270428
2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid
CID 18477032
5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid
CID 10119675
(2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid
CID 59075740
2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid
CID 18476987
2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid
CID 56986176
2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
CID 21132852
methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate
CID 59897184
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid
CID 18476904
2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
CID 59897148

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate?
The IUPAC name of 2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate (CID 160922251) is 2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate.
What is the SMILES notation for 2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate?
The canonical SMILES for 2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate is COC(=O)COc1ccc(C[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC)C(=O)NCCCCc2ccccc2)cc1C(=O)OC.COC(=O)COc1ccc(C[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC)C(=O)O)cc1C(=O)OC.COC(=O)NC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)C(=O)NCCCCc1ccccc1.
What is the InChIKey of 2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate?
The InChIKey is SSEKHWRVHNCXLS-ACXYUBDZSA-N. The full InChI is InChI=1S/C35H41N3O9.C33H37N3O9.C25H28N2O10/c1-44-31(39)23-47-30-18-17-26(20-27(30)34(42)45-2)22-28(32(40)36-19-11-10-14-24-12-6-4-7-13-24)37-33(41)29(38-35(43)46-3)21-25-15-8-5-9-16-25;1-44-33(43)36-27(19-23-13-6-3-7-14-23)31(40)35-26(30(39)34-17-9-8-12-22-10-4-2-5-11-22)20-24-15-16-28(45-21-29(37)38)25(18-24)32(41)42;1-34-21(28)14-37-20-10-9-16(11-17(20)24(32)35-2)13-19(23(30)31)26-22(29)18(27-25(33)36-3)12-15-7-5-4-6-8-15/h4-9,12-13,15-18,20,28-29H,10-11,14,19,21-23H2,1-3H3,(H,36,40)(H,37,41)(H,38,43);2-7,10-11,13-16,18,26-27H,8-9,12,17,19-21H2,1H3,(H,34,39)(H,35,40)(H,36,43)(H,37,38)(H,41,42);4-11,18-19H,12-14H2,1-3H3,(H,26,29)(H,27,33)(H,30,31)/t28-,29?;26-,27?;18?,19-/m000/s1.
What are the key properties of 2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate?
2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate has a molecular weight of 1783.90 g/mol, XLogP of 7.24, 46 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate is sourced from PubChem (CID 160922251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).