4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid

C248H283N17O51 — CID 158012973

IUPAC4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid
SMILESC=C(O)CNC(=O)[C@H](Cc1ccc(OC(=O)c2ccc(OCCCCCCC)cc2)cc1)NC(=O)c1ccc(NC(=O)C2CCCC2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)CCC(=O)O)cc3)C(=O)O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)C(=O)N[C@@H](C)C(=O)O)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)COCc4ccccc4)cc3)C(=O)N[C@@H](C)C(=O)O)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)COCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C48H51N3O9.C45H51N3O8.C42H47N3O9.C39H47N3O8.C39H47N3O7.C35H40N2O10/c1-2-3-4-5-12-29-59-40-27-21-38(22-28-40)48(57)60-41-25-17-35(18-26-41)30-42(46(54)51-43(47(55)56)31-34-13-8-6-9-14-34)50-45(53)37-19-23-39(24-20-37)49-44(52)33-58-32-36-15-10-7-11-16-36;1-2-3-4-5-11-28-55-37-26-20-35(21-27-37)45(54)56-38-24-16-32(17-25-38)29-39(43(51)48-40(44(52)53)30-31-12-7-6-8-13-31)47-42(50)34-18-22-36(23-19-34)46-41(49)33-14-9-10-15-33;1-3-4-5-6-10-25-53-35-23-17-33(18-24-35)42(51)54-36-21-13-30(14-22-36)26-37(40(48)43-29(2)41(49)50)45-39(47)32-15-19-34(20-16-32)44-38(46)28-52-27-31-11-8-7-9-12-31;1-3-4-5-6-9-24-49-32-22-16-30(17-23-32)39(48)50-33-20-12-27(13-21-33)25-34(37(45)40-26(2)38(46)47)42-36(44)29-14-18-31(19-15-29)41-35(43)28-10-7-8-11-28;1-3-4-5-6-9-24-48-33-22-16-31(17-23-33)39(47)49-34-20-12-28(13-21-34)25-35(38(46)40-26-27(2)43)42-37(45)30-14-18-32(19-15-30)41-36(44)29-10-7-8-11-29;1-3-4-5-6-7-20-46-27-15-11-25(12-16-27)35(44)47-29-17-8-23(22-30(29)45-2)21-28(34(42)43)37-33(41)24-9-13-26(14-10-24)36-31(38)18-19-32(39)40/h6-11,13-28,42-43H,2-5,12,29-33H2,1H3,(H,49,52)(H,50,53)(H,51,54)(H,55,56);6-8,12-13,16-27,33,39-40H,2-5,9-11,14-15,28-30H2,1H3,(H,46,49)(H,47,50)(H,48,51)(H,52,53);7-9,11-24,29,37H,3-6,10,25-28H2,1-2H3,(H,43,48)(H,44,46)(H,45,47)(H,49,50);12-23,26,28,34H,3-11,24-25H2,1-2H3,(H,40,45)(H,41,43)(H,42,44)(H,46,47);12-23,29,35,43H,2-11,24-26H2,1H3,(H,40,46)(H,41,44)(H,42,45);8-17,22,28H,3-7,18-21H2,1-2H3,(H,36,38)(H,37,41)(H,39,40)(H,42,43)/t42-,43-;39-,40-;29-,37-;26-,34-;35-;/m00000./s1
InChIKeyFFCUNLAMSWHAIC-WIWACNLJSA-N
MW4318.06 g/mol
LogP40.16
Rot. Bonds119

About 4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid

4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 158012973) has the molecular formula C248H283N17O51 and a molecular weight of 4318.06 g/mol. Its IUPAC name is 4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid
PubChem CID158012973
Molecular FormulaC248H283N17O51
Molecular Weight4318.06 g/mol
Exact Mass4315.01
IUPAC Name4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid
SMILESC=C(O)CNC(=O)[C@H](Cc1ccc(OC(=O)c2ccc(OCCCCCCC)cc2)cc1)NC(=O)c1ccc(NC(=O)C2CCCC2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)CCC(=O)O)cc3)C(=O)O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)C(=O)N[C@@H](C)C(=O)O)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)COCc4ccccc4)cc3)C(=O)N[C@@H](C)C(=O)O)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)COCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C48H51N3O9.C45H51N3O8.C42H47N3O9.C39H47N3O8.C39H47N3O7.C35H40N2O10/c1-2-3-4-5-12-29-59-40-27-21-38(22-28-40)48(57)60-41-25-17-35(18-26-41)30-42(46(54)51-43(47(55)56)31-34-13-8-6-9-14-34)50-45(53)37-19-23-39(24-20-37)49-44(52)33-58-32-36-15-10-7-11-16-36;1-2-3-4-5-11-28-55-37-26-20-35(21-27-37)45(54)56-38-24-16-32(17-25-38)29-39(43(51)48-40(44(52)53)30-31-12-7-6-8-13-31)47-42(50)34-18-22-36(23-19-34)46-41(49)33-14-9-10-15-33;1-3-4-5-6-10-25-53-35-23-17-33(18-24-35)42(51)54-36-21-13-30(14-22-36)26-37(40(48)43-29(2)41(49)50)45-39(47)32-15-19-34(20-16-32)44-38(46)28-52-27-31-11-8-7-9-12-31;1-3-4-5-6-9-24-49-32-22-16-30(17-23-32)39(48)50-33-20-12-27(13-21-33)25-34(37(45)40-26(2)38(46)47)42-36(44)29-14-18-31(19-15-29)41-35(43)28-10-7-8-11-28;1-3-4-5-6-9-24-48-33-22-16-31(17-23-33)39(47)49-34-20-12-28(13-21-34)25-35(38(46)40-26-27(2)43)42-37(45)30-14-18-32(19-15-30)41-36(44)29-10-7-8-11-29;1-3-4-5-6-7-20-46-27-15-11-25(12-16-27)35(44)47-29-17-8-23(22-30(29)45-2)21-28(34(42)43)37-33(41)24-9-13-26(14-10-24)36-31(38)18-19-32(39)40/h6-11,13-28,42-43H,2-5,12,29-33H2,1H3,(H,49,52)(H,50,53)(H,51,54)(H,55,56);6-8,12-13,16-27,33,39-40H,2-5,9-11,14-15,28-30H2,1H3,(H,46,49)(H,47,50)(H,48,51)(H,52,53);7-9,11-24,29,37H,3-6,10,25-28H2,1-2H3,(H,43,48)(H,44,46)(H,45,47)(H,49,50);12-23,26,28,34H,3-11,24-25H2,1-2H3,(H,40,45)(H,41,43)(H,42,44)(H,46,47);12-23,29,35,43H,2-11,24-26H2,1H3,(H,40,46)(H,41,44)(H,42,45);8-17,22,28H,3-7,18-21H2,1-2H3,(H,36,38)(H,37,41)(H,39,40)(H,42,43)/t42-,43-;39-,40-;29-,37-;26-,34-;35-;/m00000./s1
InChIKeyFFCUNLAMSWHAIC-WIWACNLJSA-N
XLogP40.16
TPSA979.60 Ų
H-Bond Donors24
H-Bond Acceptors45
Rotatable Bonds119
Heavy Atoms316
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004318.06
LogP ≤ 540.16
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1045

Analyze 4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid
CID 58545901
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546067
2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid
CID 159374547
2-[(4-heptoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid;(2S)-3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid;(2S)-3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 158784090
(2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545669
2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid
CID 76818980
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid
CID 54765070
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 54765154
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546075
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 54764892
(2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546027
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid
CID 58545968

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of 4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid (CID 158012973) is 4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for 4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid is C=C(O)CNC(=O)[C@H](Cc1ccc(OC(=O)c2ccc(OCCCCCCC)cc2)cc1)NC(=O)c1ccc(NC(=O)C2CCCC2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)CCC(=O)O)cc3)C(=O)O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)C(=O)N[C@@H](C)C(=O)O)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)COCc4ccccc4)cc3)C(=O)N[C@@H](C)C(=O)O)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)COCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is FFCUNLAMSWHAIC-WIWACNLJSA-N. The full InChI is InChI=1S/C48H51N3O9.C45H51N3O8.C42H47N3O9.C39H47N3O8.C39H47N3O7.C35H40N2O10/c1-2-3-4-5-12-29-59-40-27-21-38(22-28-40)48(57)60-41-25-17-35(18-26-41)30-42(46(54)51-43(47(55)56)31-34-13-8-6-9-14-34)50-45(53)37-19-23-39(24-20-37)49-44(52)33-58-32-36-15-10-7-11-16-36;1-2-3-4-5-11-28-55-37-26-20-35(21-27-37)45(54)56-38-24-16-32(17-25-38)29-39(43(51)48-40(44(52)53)30-31-12-7-6-8-13-31)47-42(50)34-18-22-36(23-19-34)46-41(49)33-14-9-10-15-33;1-3-4-5-6-10-25-53-35-23-17-33(18-24-35)42(51)54-36-21-13-30(14-22-36)26-37(40(48)43-29(2)41(49)50)45-39(47)32-15-19-34(20-16-32)44-38(46)28-52-27-31-11-8-7-9-12-31;1-3-4-5-6-9-24-49-32-22-16-30(17-23-32)39(48)50-33-20-12-27(13-21-33)25-34(37(45)40-26(2)38(46)47)42-36(44)29-14-18-31(19-15-29)41-35(43)28-10-7-8-11-28;1-3-4-5-6-9-24-48-33-22-16-31(17-23-33)39(47)49-34-20-12-28(13-21-34)25-35(38(46)40-26-27(2)43)42-37(45)30-14-18-32(19-15-30)41-36(44)29-10-7-8-11-29;1-3-4-5-6-7-20-46-27-15-11-25(12-16-27)35(44)47-29-17-8-23(22-30(29)45-2)21-28(34(42)43)37-33(41)24-9-13-26(14-10-24)36-31(38)18-19-32(39)40/h6-11,13-28,42-43H,2-5,12,29-33H2,1H3,(H,49,52)(H,50,53)(H,51,54)(H,55,56);6-8,12-13,16-27,33,39-40H,2-5,9-11,14-15,28-30H2,1H3,(H,46,49)(H,47,50)(H,48,51)(H,52,53);7-9,11-24,29,37H,3-6,10,25-28H2,1-2H3,(H,43,48)(H,44,46)(H,45,47)(H,49,50);12-23,26,28,34H,3-11,24-25H2,1-2H3,(H,40,45)(H,41,43)(H,42,44)(H,46,47);12-23,29,35,43H,2-11,24-26H2,1H3,(H,40,46)(H,41,44)(H,42,45);8-17,22,28H,3-7,18-21H2,1-2H3,(H,36,38)(H,37,41)(H,39,40)(H,42,43)/t42-,43-;39-,40-;29-,37-;26-,34-;35-;/m00000./s1.
What are the key properties of 4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid?
4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 4318.06 g/mol, XLogP of 40.16, 119 rotatable bonds, 24 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 158012973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).