(2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid

C165H207N31O48S10 — CID 159837327

IUPAC(2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid
SMILESCCCNC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)CC1.CCCNC(=O)Nc1ccc(C(=O)N2CCN(C(=O)Oc3ccc(C[C@H](NC(=O)[C@H]4N(S(=O)(=O)c5cccnc5)CSC4(C)C)C(=O)O)cc3)CC2)cc1.CCCOC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)CC1.CCCOC(=O)Nc1ccc(C(=O)N2CCN(C(=O)Oc3ccc(C[C@H](NC(=O)[C@H]4N(S(=O)(=O)c5cccnc5)CSC4(C)C)C(=O)O)cc3)CC2)cc1.COC(=O)NCCCCC(NC(=O)OC)C(=O)N1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)CC1
InChIInChI=1S/C36H43N7O9S2.C36H42N6O10S2.C35H47N7O12S2.C29H38N6O8S2.C29H37N5O9S2/c1-4-15-38-34(48)39-26-11-9-25(10-12-26)32(45)41-17-19-42(20-18-41)35(49)52-27-13-7-24(8-14-27)21-29(33(46)47)40-31(44)30-36(2,3)53-23-43(30)54(50,51)28-6-5-16-37-22-28;1-4-20-51-34(47)38-26-11-9-25(10-12-26)32(44)40-16-18-41(19-17-40)35(48)52-27-13-7-24(8-14-27)21-29(33(45)46)39-31(43)30-36(2,3)53-23-42(30)54(49,50)28-6-5-15-37-22-28;1-35(2)28(42(22-55-35)56(50,51)25-8-7-14-36-21-25)29(43)38-27(31(45)46)20-23-10-12-24(13-11-23)54-34(49)41-18-16-40(17-19-41)30(44)26(39-33(48)53-4)9-5-6-15-37-32(47)52-3;1-4-11-31-27(39)33-13-15-34(16-14-33)28(40)43-21-9-7-20(8-10-21)17-23(26(37)38)32-25(36)24-29(2,3)44-19-35(24)45(41,42)22-6-5-12-30-18-22;1-4-16-42-27(38)32-12-14-33(15-13-32)28(39)43-21-9-7-20(8-10-21)17-23(26(36)37)31-25(35)24-29(2,3)44-19-34(24)45(40,41)22-6-5-11-30-18-22/h5-14,16,22,29-30H,4,15,17-21,23H2,1-3H3,(H,40,44)(H,46,47)(H2,38,39,48);5-15,22,29-30H,4,16-21,23H2,1-3H3,(H,38,47)(H,39,43)(H,45,46);7-8,10-14,21,26-28H,5-6,9,15-20,22H2,1-4H3,(H,37,47)(H,38,43)(H,39,48)(H,45,46);5-10,12,18,23-24H,4,11,13-17,19H2,1-3H3,(H,31,39)(H,32,36)(H,37,38);5-11,18,23-24H,4,12-17,19H2,1-3H3,(H,31,35)(H,36,37)/t2*29-,30+;26?,27-,28+;2*23-,24+/m00000/s1
InChIKeyNOGATFLBUXNCTJ-RFZLZWBPSA-N
MW3713.31 g/mol
LogP12.88
Rot. Bonds59

About (2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid

(2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid (PubChem CID 159837327) has the molecular formula C165H207N31O48S10 and a molecular weight of 3713.31 g/mol. Its IUPAC name is (2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid
PubChem CID159837327
Molecular FormulaC165H207N31O48S10
Molecular Weight3713.31 g/mol
Exact Mass3710.19
IUPAC Name(2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid
SMILESCCCNC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)CC1.CCCNC(=O)Nc1ccc(C(=O)N2CCN(C(=O)Oc3ccc(C[C@H](NC(=O)[C@H]4N(S(=O)(=O)c5cccnc5)CSC4(C)C)C(=O)O)cc3)CC2)cc1.CCCOC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)CC1.CCCOC(=O)Nc1ccc(C(=O)N2CCN(C(=O)Oc3ccc(C[C@H](NC(=O)[C@H]4N(S(=O)(=O)c5cccnc5)CSC4(C)C)C(=O)O)cc3)CC2)cc1.COC(=O)NCCCCC(NC(=O)OC)C(=O)N1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)CC1
InChIInChI=1S/C36H43N7O9S2.C36H42N6O10S2.C35H47N7O12S2.C29H38N6O8S2.C29H37N5O9S2/c1-4-15-38-34(48)39-26-11-9-25(10-12-26)32(45)41-17-19-42(20-18-41)35(49)52-27-13-7-24(8-14-27)21-29(33(46)47)40-31(44)30-36(2,3)53-23-43(30)54(50,51)28-6-5-16-37-22-28;1-4-20-51-34(47)38-26-11-9-25(10-12-26)32(44)40-16-18-41(19-17-40)35(48)52-27-13-7-24(8-14-27)21-29(33(45)46)39-31(43)30-36(2,3)53-23-42(30)54(49,50)28-6-5-15-37-22-28;1-35(2)28(42(22-55-35)56(50,51)25-8-7-14-36-21-25)29(43)38-27(31(45)46)20-23-10-12-24(13-11-23)54-34(49)41-18-16-40(17-19-41)30(44)26(39-33(48)53-4)9-5-6-15-37-32(47)52-3;1-4-11-31-27(39)33-13-15-34(16-14-33)28(40)43-21-9-7-20(8-10-21)17-23(26(37)38)32-25(36)24-29(2,3)44-19-35(24)45(41,42)22-6-5-12-30-18-22;1-4-16-42-27(38)32-12-14-33(15-13-32)28(39)43-21-9-7-20(8-10-21)17-23(26(36)37)31-25(35)24-29(2,3)44-19-34(24)45(40,41)22-6-5-11-30-18-22/h5-14,16,22,29-30H,4,15,17-21,23H2,1-3H3,(H,40,44)(H,46,47)(H2,38,39,48);5-15,22,29-30H,4,16-21,23H2,1-3H3,(H,38,47)(H,39,43)(H,45,46);7-8,10-14,21,26-28H,5-6,9,15-20,22H2,1-4H3,(H,37,47)(H,38,43)(H,39,48)(H,45,46);5-10,12,18,23-24H,4,11,13-17,19H2,1-3H3,(H,31,39)(H,32,36)(H,37,38);5-11,18,23-24H,4,12-17,19H2,1-3H3,(H,31,35)(H,36,37)/t2*29-,30+;26?,27-,28+;2*23-,24+/m00000/s1
InChIKeyNOGATFLBUXNCTJ-RFZLZWBPSA-N
XLogP12.88
TPSA1009.98 Ų
H-Bond Donors16
H-Bond Acceptors53
Rotatable Bonds59
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003713.31
LogP ≤ 512.88
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

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

Analyze (2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid?
The IUPAC name of (2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid (CID 159837327) is (2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid is CCCNC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)CC1.CCCNC(=O)Nc1ccc(C(=O)N2CCN(C(=O)Oc3ccc(C[C@H](NC(=O)[C@H]4N(S(=O)(=O)c5cccnc5)CSC4(C)C)C(=O)O)cc3)CC2)cc1.CCCOC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)CC1.CCCOC(=O)Nc1ccc(C(=O)N2CCN(C(=O)Oc3ccc(C[C@H](NC(=O)[C@H]4N(S(=O)(=O)c5cccnc5)CSC4(C)C)C(=O)O)cc3)CC2)cc1.COC(=O)NCCCCC(NC(=O)OC)C(=O)N1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)CC1.
What is the InChIKey of (2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid?
The InChIKey is NOGATFLBUXNCTJ-RFZLZWBPSA-N. The full InChI is InChI=1S/C36H43N7O9S2.C36H42N6O10S2.C35H47N7O12S2.C29H38N6O8S2.C29H37N5O9S2/c1-4-15-38-34(48)39-26-11-9-25(10-12-26)32(45)41-17-19-42(20-18-41)35(49)52-27-13-7-24(8-14-27)21-29(33(46)47)40-31(44)30-36(2,3)53-23-43(30)54(50,51)28-6-5-16-37-22-28;1-4-20-51-34(47)38-26-11-9-25(10-12-26)32(44)40-16-18-41(19-17-40)35(48)52-27-13-7-24(8-14-27)21-29(33(45)46)39-31(43)30-36(2,3)53-23-42(30)54(49,50)28-6-5-15-37-22-28;1-35(2)28(42(22-55-35)56(50,51)25-8-7-14-36-21-25)29(43)38-27(31(45)46)20-23-10-12-24(13-11-23)54-34(49)41-18-16-40(17-19-41)30(44)26(39-33(48)53-4)9-5-6-15-37-32(47)52-3;1-4-11-31-27(39)33-13-15-34(16-14-33)28(40)43-21-9-7-20(8-10-21)17-23(26(37)38)32-25(36)24-29(2,3)44-19-35(24)45(41,42)22-6-5-12-30-18-22;1-4-16-42-27(38)32-12-14-33(15-13-32)28(39)43-21-9-7-20(8-10-21)17-23(26(36)37)31-25(35)24-29(2,3)44-19-34(24)45(40,41)22-6-5-11-30-18-22/h5-14,16,22,29-30H,4,15,17-21,23H2,1-3H3,(H,40,44)(H,46,47)(H2,38,39,48);5-15,22,29-30H,4,16-21,23H2,1-3H3,(H,38,47)(H,39,43)(H,45,46);7-8,10-14,21,26-28H,5-6,9,15-20,22H2,1-4H3,(H,37,47)(H,38,43)(H,39,48)(H,45,46);5-10,12,18,23-24H,4,11,13-17,19H2,1-3H3,(H,31,39)(H,32,36)(H,37,38);5-11,18,23-24H,4,12-17,19H2,1-3H3,(H,31,35)(H,36,37)/t2*29-,30+;26?,27-,28+;2*23-,24+/m00000/s1.
What are the key properties of (2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid?
(2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid has a molecular weight of 3713.31 g/mol, XLogP of 12.88, 59 rotatable bonds, 16 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propoxycarbonylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-propoxycarbonylpiperazine-1-carbonyl)oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-[4-(propylcarbamoylamino)benzoyl]piperazine-1-carbonyl]oxyphenyl]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(propylcarbamoyl)piperazine-1-carbonyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 159837327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).