3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C156H138Cl10F2N24O27S10 — CID 158806787

IUPAC3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCO[C@@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2Cl)C1.CO[C@@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4s3)cc2Cl)C1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4s3)cc2Cl)s1.O=C(O)CCn1nnc([C@@H]2CCCN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)n1
InChIInChI=1S/C27H23Cl2N3O5S2.C27H23ClFN3O5S2.C26H24Cl2N4O5S.C26H24Cl2N4O4S2.C25H22Cl2N4O4S2.C25H22ClFN6O4S/c28-18-11-20(31-26(37)17-13-38-22-4-2-1-3-16(17)22)19(29)9-14(18)10-23(34)32-8-7-21(33)25(32)27-30-12-15(39-27)5-6-24(35)36;28-18-9-14(19(29)11-20(18)31-26(37)17-13-38-22-4-2-1-3-16(17)22)10-23(34)32-8-7-21(33)25(32)27-30-12-15(39-27)5-6-24(35)36;1-36-15-10-21(25-29-12-16(38-25)6-7-24(34)35)32(13-15)23(33)9-14-8-18(28)20(11-17(14)27)31-26-30-19-4-2-3-5-22(19)37-26;1-36-15-10-21(25-29-12-16(37-25)6-7-24(34)35)32(13-15)23(33)9-14-8-18(28)20(11-17(14)27)31-26-30-19-4-2-3-5-22(19)38-26;26-15-11-18(30-25-29-17-3-1-2-4-20(17)37-25)16(27)9-13(15)10-21(33)31-8-7-19(32)23(31)24-28-12-14(36-24)5-6-22(34)35;26-17-10-14(18(27)12-19(17)28-25(37)16-13-38-21-6-2-1-4-15(16)21)11-22(34)32-8-3-5-20(32)24-29-31-33(30-24)9-7-23(35)36/h2*1-4,9,11-13,21,25,33H,5-8,10H2,(H,31,37)(H,35,36);2*2-5,8,11-12,15,21H,6-7,9-10,13H2,1H3,(H,30,31)(H,34,35);1-4,9,11-12,19,23,32H,5-8,10H2,(H,29,30)(H,34,35);1-2,4,6,10,12-13,20H,3,5,7-9,11H2,(H,28,37)(H,35,36)/t2*21-,25-;2*15-,21+;19-,23-;20-/m001100/s1
InChIKeyIUEDAALANOQKQD-QXWXRUCNSA-N
MW3494.16 g/mol
LogP33.35
Rot. Bonds50

About 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-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-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 158806787) has the molecular formula C156H138Cl10F2N24O27S10 and a molecular weight of 3494.16 g/mol. Its IUPAC name is 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]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)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID158806787
Molecular FormulaC156H138Cl10F2N24O27S10
Molecular Weight3494.16 g/mol
Exact Mass3486.42
IUPAC Name3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCO[C@@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2Cl)C1.CO[C@@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4s3)cc2Cl)C1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4s3)cc2Cl)s1.O=C(O)CCn1nnc([C@@H]2CCCN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)n1
InChIInChI=1S/C27H23Cl2N3O5S2.C27H23ClFN3O5S2.C26H24Cl2N4O5S.C26H24Cl2N4O4S2.C25H22Cl2N4O4S2.C25H22ClFN6O4S/c28-18-11-20(31-26(37)17-13-38-22-4-2-1-3-16(17)22)19(29)9-14(18)10-23(34)32-8-7-21(33)25(32)27-30-12-15(39-27)5-6-24(35)36;28-18-9-14(19(29)11-20(18)31-26(37)17-13-38-22-4-2-1-3-16(17)22)10-23(34)32-8-7-21(33)25(32)27-30-12-15(39-27)5-6-24(35)36;1-36-15-10-21(25-29-12-16(38-25)6-7-24(34)35)32(13-15)23(33)9-14-8-18(28)20(11-17(14)27)31-26-30-19-4-2-3-5-22(19)37-26;1-36-15-10-21(25-29-12-16(37-25)6-7-24(34)35)32(13-15)23(33)9-14-8-18(28)20(11-17(14)27)31-26-30-19-4-2-3-5-22(19)38-26;26-15-11-18(30-25-29-17-3-1-2-4-20(17)37-25)16(27)9-13(15)10-21(33)31-8-7-19(32)23(31)24-28-12-14(36-24)5-6-22(34)35;26-17-10-14(18(27)12-19(17)28-25(37)16-13-38-21-6-2-1-4-15(16)21)11-22(34)32-8-3-5-20(32)24-29-31-33(30-24)9-7-23(35)36/h2*1-4,9,11-13,21,25,33H,5-8,10H2,(H,31,37)(H,35,36);2*2-5,8,11-12,15,21H,6-7,9-10,13H2,1H3,(H,30,31)(H,34,35);1-4,9,11-12,19,23,32H,5-8,10H2,(H,29,30)(H,34,35);1-2,4,6,10,12-13,20H,3,5,7-9,11H2,(H,28,37)(H,35,36)/t2*21-,25-;2*15-,21+;19-,23-;20-/m001100/s1
InChIKeyIUEDAALANOQKQD-QXWXRUCNSA-N
XLogP33.35
TPSA708.06 Ų
H-Bond Donors15
H-Bond Acceptors46
Rotatable Bonds50
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003494.16
LogP ≤ 533.35
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1046

Analyze 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]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)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 158806787) is 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]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)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]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)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is CO[C@@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4o3)cc2Cl)C1.CO[C@@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4s3)cc2Cl)C1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)s1.O=C(O)CCc1cnc([C@@H]2[C@@H](O)CCN2C(=O)Cc2cc(Cl)c(Nc3nc4ccccc4s3)cc2Cl)s1.O=C(O)CCn1nnc([C@@H]2CCCN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)n1.
What is the InChIKey of 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is IUEDAALANOQKQD-QXWXRUCNSA-N. The full InChI is InChI=1S/C27H23Cl2N3O5S2.C27H23ClFN3O5S2.C26H24Cl2N4O5S.C26H24Cl2N4O4S2.C25H22Cl2N4O4S2.C25H22ClFN6O4S/c28-18-11-20(31-26(37)17-13-38-22-4-2-1-3-16(17)22)19(29)9-14(18)10-23(34)32-8-7-21(33)25(32)27-30-12-15(39-27)5-6-24(35)36;28-18-9-14(19(29)11-20(18)31-26(37)17-13-38-22-4-2-1-3-16(17)22)10-23(34)32-8-7-21(33)25(32)27-30-12-15(39-27)5-6-24(35)36;1-36-15-10-21(25-29-12-16(38-25)6-7-24(34)35)32(13-15)23(33)9-14-8-18(28)20(11-17(14)27)31-26-30-19-4-2-3-5-22(19)37-26;1-36-15-10-21(25-29-12-16(37-25)6-7-24(34)35)32(13-15)23(33)9-14-8-18(28)20(11-17(14)27)31-26-30-19-4-2-3-5-22(19)38-26;26-15-11-18(30-25-29-17-3-1-2-4-20(17)37-25)16(27)9-13(15)10-21(33)31-8-7-19(32)23(31)24-28-12-14(36-24)5-6-22(34)35;26-17-10-14(18(27)12-19(17)28-25(37)16-13-38-21-6-2-1-4-15(16)21)11-22(34)32-8-3-5-20(32)24-29-31-33(30-24)9-7-23(35)36/h2*1-4,9,11-13,21,25,33H,5-8,10H2,(H,31,37)(H,35,36);2*2-5,8,11-12,15,21H,6-7,9-10,13H2,1H3,(H,30,31)(H,34,35);1-4,9,11-12,19,23,32H,5-8,10H2,(H,29,30)(H,34,35);1-2,4,6,10,12-13,20H,3,5,7-9,11H2,(H,28,37)(H,35,36)/t2*21-,25-;2*15-,21+;19-,23-;20-/m001100/s1.
What are the key properties of 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-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-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 3494.16 g/mol, XLogP of 33.35, 50 rotatable bonds, 15 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 158806787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).