(2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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

C132H168N22O38S8 — CID 160614028

IUPAC(2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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
SMILESCCC(=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)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)c5ccc(C)cc5)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)c4ccc(C)cc4)CSC3(C)C)C(=O)O)cc2)CC1
InChIInChI=1S/C38H45N5O10S2.C37H50N6O12S2.C29H38N6O8S2.C28H35N5O8S2/c1-5-22-52-36(48)39-28-12-10-27(11-13-28)34(45)41-18-20-42(21-19-41)37(49)53-29-14-8-26(9-15-29)23-31(35(46)47)40-33(44)32-38(3,4)54-24-43(32)55(50,51)30-16-6-25(2)7-17-30;1-24-9-15-27(16-10-24)57(51,52)43-23-56-37(2,3)30(43)31(44)39-29(33(46)47)22-25-11-13-26(14-12-25)55-36(50)42-20-18-41(19-21-42)32(45)28(40-35(49)54-5)8-6-7-17-38-34(48)53-4;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;1-4-23(34)31-12-14-32(15-13-31)27(38)41-20-9-7-19(8-10-20)16-22(26(36)37)30-25(35)24-28(2,3)42-18-33(24)43(39,40)21-6-5-11-29-17-21/h6-17,31-32H,5,18-24H2,1-4H3,(H,39,48)(H,40,44)(H,46,47);9-16,28-30H,6-8,17-23H2,1-5H3,(H,38,48)(H,39,44)(H,40,49)(H,46,47);5-10,12,18,23-24H,4,11,13-17,19H2,1-3H3,(H,31,39)(H,32,36)(H,37,38);5-11,17,22,24H,4,12-16,18H2,1-3H3,(H,30,35)(H,36,37)/t31-,32+;28?,29-,30+;23-,24+;22-,24+/m0000/s1
InChIKeyRFVVQPATTFLSHV-BEVTUYJASA-N
MW2927.45 g/mol
LogP10.87
Rot. Bonds46

About (2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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 160614028) has the molecular formula C132H168N22O38S8 and a molecular weight of 2927.45 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-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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 CID160614028
Molecular FormulaC132H168N22O38S8
Molecular Weight2927.45 g/mol
Exact Mass2924.97
IUPAC Name(2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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
SMILESCCC(=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)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)c5ccc(C)cc5)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)c4ccc(C)cc4)CSC3(C)C)C(=O)O)cc2)CC1
InChIInChI=1S/C38H45N5O10S2.C37H50N6O12S2.C29H38N6O8S2.C28H35N5O8S2/c1-5-22-52-36(48)39-28-12-10-27(11-13-28)34(45)41-18-20-42(21-19-41)37(49)53-29-14-8-26(9-15-29)23-31(35(46)47)40-33(44)32-38(3,4)54-24-43(32)55(50,51)30-16-6-25(2)7-17-30;1-24-9-15-27(16-10-24)57(51,52)43-23-56-37(2,3)30(43)31(44)39-29(33(46)47)22-25-11-13-26(14-12-25)55-36(50)42-20-18-41(19-21-42)32(45)28(40-35(49)54-5)8-6-7-17-38-34(48)53-4;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;1-4-23(34)31-12-14-32(15-13-31)27(38)41-20-9-7-19(8-10-20)16-22(26(36)37)30-25(35)24-28(2,3)42-18-33(24)43(39,40)21-6-5-11-29-17-21/h6-17,31-32H,5,18-24H2,1-4H3,(H,39,48)(H,40,44)(H,46,47);9-16,28-30H,6-8,17-23H2,1-5H3,(H,38,48)(H,39,44)(H,40,49)(H,46,47);5-10,12,18,23-24H,4,11,13-17,19H2,1-3H3,(H,31,39)(H,32,36)(H,37,38);5-11,17,22,24H,4,12-16,18H2,1-3H3,(H,30,35)(H,36,37)/t31-,32+;28?,29-,30+;23-,24+;22-,24+/m0000/s1
InChIKeyRFVVQPATTFLSHV-BEVTUYJASA-N
XLogP10.87
TPSA767.32 Ų
H-Bond Donors12
H-Bond Acceptors40
Rotatable Bonds46
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002927.45
LogP ≤ 510.87
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1040

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-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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 160614028) is (2S)-3-[4-[4-[2,6-bis(methoxycarbonylamino)hexanoyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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 CCC(=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)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)c5ccc(C)cc5)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)c4ccc(C)cc4)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-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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 RFVVQPATTFLSHV-BEVTUYJASA-N. The full InChI is InChI=1S/C38H45N5O10S2.C37H50N6O12S2.C29H38N6O8S2.C28H35N5O8S2/c1-5-22-52-36(48)39-28-12-10-27(11-13-28)34(45)41-18-20-42(21-19-41)37(49)53-29-14-8-26(9-15-29)23-31(35(46)47)40-33(44)32-38(3,4)54-24-43(32)55(50,51)30-16-6-25(2)7-17-30;1-24-9-15-27(16-10-24)57(51,52)43-23-56-37(2,3)30(43)31(44)39-29(33(46)47)22-25-11-13-26(14-12-25)55-36(50)42-20-18-41(19-21-42)32(45)28(40-35(49)54-5)8-6-7-17-38-34(48)53-4;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;1-4-23(34)31-12-14-32(15-13-31)27(38)41-20-9-7-19(8-10-20)16-22(26(36)37)30-25(35)24-28(2,3)42-18-33(24)43(39,40)21-6-5-11-29-17-21/h6-17,31-32H,5,18-24H2,1-4H3,(H,39,48)(H,40,44)(H,46,47);9-16,28-30H,6-8,17-23H2,1-5H3,(H,38,48)(H,39,44)(H,40,49)(H,46,47);5-10,12,18,23-24H,4,11,13-17,19H2,1-3H3,(H,31,39)(H,32,36)(H,37,38);5-11,17,22,24H,4,12-16,18H2,1-3H3,(H,30,35)(H,36,37)/t31-,32+;28?,29-,30+;23-,24+;22-,24+/m0000/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-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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 2927.45 g/mol, XLogP of 10.87, 46 rotatable bonds, 12 hydrogen bond donors, and 40 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-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[(4R)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-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-propanoylpiperazine-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 160614028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).