3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C178H162Cl10F2N28O31S11 — CID 158805567

IUPAC3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4s3)cc2Cl)[C@@H]1c1ncc(CCC(=O)O)s1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2ccc(Nc3nc4c(Cl)cccc4s3)c(Cl)c2)C1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2Cl)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2F)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4s3)cc2F)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2ccc(Nc3nc4ccccc4s3)c(Cl)c2)s1
InChIInChI=1S/C27H26Cl2N4O4S2.C26H24Cl2N4O4S2.C25H22Cl2N4O5S.C25H22ClFN4O5S.C25H22ClFN4O4S2.C25H23ClN4O5S.C25H23ClN4O4S2/c1-2-37-21-9-10-33(25(21)26-30-14-16(38-26)7-8-24(35)36)23(34)12-15-11-18(29)20(13-17(15)28)32-27-31-19-5-3-4-6-22(19)39-27;1-36-15-11-20(25-29-12-16(37-25)6-8-23(34)35)32(13-15)22(33)10-14-5-7-19(18(28)9-14)30-26-31-24-17(27)3-2-4-21(24)38-26;26-15-11-18(30-25-29-17-3-1-2-4-20(17)36-25)16(27)9-13(15)10-21(33)31-8-7-19(32)23(31)24-28-12-14(37-24)5-6-22(34)35;26-15-9-13(16(27)11-18(15)30-25-29-17-3-1-2-4-20(17)36-25)10-21(33)31-8-7-19(32)23(31)24-28-12-14(37-24)5-6-22(34)35;26-15-9-13(16(27)11-18(15)30-25-29-17-3-1-2-4-20(17)37-25)10-21(33)31-8-7-19(32)23(31)24-28-12-14(36-24)5-6-22(34)35;26-16-11-14(5-7-17(16)28-25-29-18-3-1-2-4-20(18)35-25)12-21(32)30-10-9-19(31)23(30)24-27-13-15(36-24)6-8-22(33)34;26-16-11-14(5-7-17(16)28-25-29-18-3-1-2-4-20(18)36-25)12-21(32)30-10-9-19(31)23(30)24-27-13-15(35-24)6-8-22(33)34/h3-6,11,13-14,21,25H,2,7-10,12H2,1H3,(H,31,32)(H,35,36);2-5,7,9,12,15,20H,6,8,10-11,13H2,1H3,(H,30,31)(H,34,35);3*1-4,9,11-12,19,23,32H,5-8,10H2,(H,29,30)(H,34,35);2*1-5,7,11,13,19,23,31H,6,8-10,12H2,(H,28,29)(H,33,34)/t21-,25-;15-,20-;5*19-,23-/m0000000/s1
InChIKeyIUANXBFZJSEWBG-VXQIMNFZSA-N
MW3934.68 g/mol
LogP37.84
Rot. Bonds59

About 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 158805567) has the molecular formula C178H162Cl10F2N28O31S11 and a molecular weight of 3934.68 g/mol. Its IUPAC name is 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID158805567
Molecular FormulaC178H162Cl10F2N28O31S11
Molecular Weight3934.68 g/mol
Exact Mass3926.57
IUPAC Name3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4s3)cc2Cl)[C@@H]1c1ncc(CCC(=O)O)s1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2ccc(Nc3nc4c(Cl)cccc4s3)c(Cl)c2)C1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2Cl)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2F)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4s3)cc2F)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2ccc(Nc3nc4ccccc4s3)c(Cl)c2)s1
InChIInChI=1S/C27H26Cl2N4O4S2.C26H24Cl2N4O4S2.C25H22Cl2N4O5S.C25H22ClFN4O5S.C25H22ClFN4O4S2.C25H23ClN4O5S.C25H23ClN4O4S2/c1-2-37-21-9-10-33(25(21)26-30-14-16(38-26)7-8-24(35)36)23(34)12-15-11-18(29)20(13-17(15)28)32-27-31-19-5-3-4-6-22(19)39-27;1-36-15-11-20(25-29-12-16(37-25)6-8-23(34)35)32(13-15)22(33)10-14-5-7-19(18(28)9-14)30-26-31-24-17(27)3-2-4-21(24)38-26;26-15-11-18(30-25-29-17-3-1-2-4-20(17)36-25)16(27)9-13(15)10-21(33)31-8-7-19(32)23(31)24-28-12-14(37-24)5-6-22(34)35;26-15-9-13(16(27)11-18(15)30-25-29-17-3-1-2-4-20(17)36-25)10-21(33)31-8-7-19(32)23(31)24-28-12-14(37-24)5-6-22(34)35;26-15-9-13(16(27)11-18(15)30-25-29-17-3-1-2-4-20(17)37-25)10-21(33)31-8-7-19(32)23(31)24-28-12-14(36-24)5-6-22(34)35;26-16-11-14(5-7-17(16)28-25-29-18-3-1-2-4-20(18)35-25)12-21(32)30-10-9-19(31)23(30)24-27-13-15(36-24)6-8-22(33)34;26-16-11-14(5-7-17(16)28-25-29-18-3-1-2-4-20(18)36-25)12-21(32)30-10-9-19(31)23(30)24-27-13-15(35-24)6-8-22(33)34/h3-6,11,13-14,21,25H,2,7-10,12H2,1H3,(H,31,32)(H,35,36);2-5,7,9,12,15,20H,6,8,10-11,13H2,1H3,(H,30,31)(H,34,35);3*1-4,9,11-12,19,23,32H,5-8,10H2,(H,29,30)(H,34,35);2*1-5,7,11,13,19,23,31H,6,8-10,12H2,(H,28,29)(H,33,34)/t21-,25-;15-,20-;5*19-,23-/m0000000/s1
InChIKeyIUANXBFZJSEWBG-VXQIMNFZSA-N
XLogP37.84
TPSA826.97 Ų
H-Bond Donors19
H-Bond Acceptors56
Rotatable Bonds59
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003934.68
LogP ≤ 537.84
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1056

Analyze 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid with MolForge

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Related Compounds

CID 11526930
CID 11526930
CID 11663916
CID 11663916
CID 58984926
CID 58984926
CID 58985049
CID 58985049
CID 11512039
CID 11512039
CID 11512558
CID 11512558
CID 11527085
CID 11527085
CID 11533963
CID 11533963
CID 11606516
CID 11606516
CID 58984850
CID 58984850
CID 58984884
CID 58984884
CID 58984895
CID 58984895

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 158805567) is 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4s3)cc2Cl)[C@@H]1c1ncc(CCC(=O)O)s1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2ccc(Nc3nc4c(Cl)cccc4s3)c(Cl)c2)C1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2Cl)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2F)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4s3)cc2F)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2ccc(Nc3nc4ccccc4o3)c(Cl)c2)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2ccc(Nc3nc4ccccc4s3)c(Cl)c2)s1.
What is the InChIKey of 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is IUANXBFZJSEWBG-VXQIMNFZSA-N. The full InChI is InChI=1S/C27H26Cl2N4O4S2.C26H24Cl2N4O4S2.C25H22Cl2N4O5S.C25H22ClFN4O5S.C25H22ClFN4O4S2.C25H23ClN4O5S.C25H23ClN4O4S2/c1-2-37-21-9-10-33(25(21)26-30-14-16(38-26)7-8-24(35)36)23(34)12-15-11-18(29)20(13-17(15)28)32-27-31-19-5-3-4-6-22(19)39-27;1-36-15-11-20(25-29-12-16(37-25)6-8-23(34)35)32(13-15)22(33)10-14-5-7-19(18(28)9-14)30-26-31-24-17(27)3-2-4-21(24)38-26;26-15-11-18(30-25-29-17-3-1-2-4-20(17)36-25)16(27)9-13(15)10-21(33)31-8-7-19(32)23(31)24-28-12-14(37-24)5-6-22(34)35;26-15-9-13(16(27)11-18(15)30-25-29-17-3-1-2-4-20(17)36-25)10-21(33)31-8-7-19(32)23(31)24-28-12-14(37-24)5-6-22(34)35;26-15-9-13(16(27)11-18(15)30-25-29-17-3-1-2-4-20(17)37-25)10-21(33)31-8-7-19(32)23(31)24-28-12-14(36-24)5-6-22(34)35;26-16-11-14(5-7-17(16)28-25-29-18-3-1-2-4-20(18)35-25)12-21(32)30-10-9-19(31)23(30)24-27-13-15(36-24)6-8-22(33)34;26-16-11-14(5-7-17(16)28-25-29-18-3-1-2-4-20(18)36-25)12-21(32)30-10-9-19(31)23(30)24-27-13-15(35-24)6-8-22(33)34/h3-6,11,13-14,21,25H,2,7-10,12H2,1H3,(H,31,32)(H,35,36);2-5,7,9,12,15,20H,6,8,10-11,13H2,1H3,(H,30,31)(H,34,35);3*1-4,9,11-12,19,23,32H,5-8,10H2,(H,29,30)(H,34,35);2*1-5,7,11,13,19,23,31H,6,8-10,12H2,(H,28,29)(H,33,34)/t21-,25-;15-,20-;5*19-,23-/m0000000/s1.
What are the key properties of 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 3934.68 g/mol, XLogP of 37.84, 59 rotatable bonds, 19 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[3-chloro-4-[(4-chloro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 158805567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).