(3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid

C140H152Cl3F3N20O39S — CID 159807100

IUPAC(3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2)o1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2C(F)(F)F)o1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2Cl)o1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1nccs1
InChIInChI=1S/C30H31F3N4O8.C29H30Cl2N4O8.C29H31ClN4O8.C29H32N4O8.C23H28N4O7S/c1-16(2)24(37-29(43)44-15-18-9-5-4-6-10-18)27(42)35-17(3)26(41)36-21(13-23(38)39)25(40)28-34-14-22(45-28)19-11-7-8-12-20(19)30(31,32)33;1-15(2)24(35-29(41)42-14-17-8-5-4-6-9-17)27(40)33-16(3)26(39)34-20(12-22(36)37)25(38)28-32-13-21(43-28)23-18(30)10-7-11-19(23)31;1-16(2)24(34-29(40)41-15-18-9-5-4-6-10-18)27(39)32-17(3)26(38)33-21(13-23(35)36)25(37)28-31-14-22(42-28)19-11-7-8-12-20(19)30;1-17(2)24(33-29(39)40-16-19-10-6-4-7-11-19)27(38)31-18(3)26(37)32-21(14-23(34)35)25(36)28-30-15-22(41-28)20-12-8-5-9-13-20;1-13(2)18(27-23(33)34-12-15-7-5-4-6-8-15)21(32)25-14(3)20(31)26-16(11-17(28)29)19(30)22-24-9-10-35-22/h4-12,14,16-17,21,24H,13,15H2,1-3H3,(H,35,42)(H,36,41)(H,37,43)(H,38,39);4-11,13,15-16,20,24H,12,14H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)(H,36,37);4-12,14,16-17,21,24H,13,15H2,1-3H3,(H,32,39)(H,33,38)(H,34,40)(H,35,36);4-13,15,17-18,21,24H,14,16H2,1-3H3,(H,31,38)(H,32,37)(H,33,39)(H,34,35);4-10,13-14,16,18H,11-12H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,29)/t17-,21-,24-;16-,20-,24-;17-,21-,24-;18-,21-,24-;14-,16-,18-/m00000/s1
InChIKeyNKNQYTXCMKIKKZ-MORBDFHNSA-N
MW2934.28 g/mol
LogP16.48
Rot. Bonds64

About (3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid

(3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid (PubChem CID 159807100) has the molecular formula C140H152Cl3F3N20O39S and a molecular weight of 2934.28 g/mol. Its IUPAC name is (3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid
PubChem CID159807100
Molecular FormulaC140H152Cl3F3N20O39S
Molecular Weight2934.28 g/mol
Exact Mass2930.93
IUPAC Name(3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2)o1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2C(F)(F)F)o1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2Cl)o1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1nccs1
InChIInChI=1S/C30H31F3N4O8.C29H30Cl2N4O8.C29H31ClN4O8.C29H32N4O8.C23H28N4O7S/c1-16(2)24(37-29(43)44-15-18-9-5-4-6-10-18)27(42)35-17(3)26(41)36-21(13-23(38)39)25(40)28-34-14-22(45-28)19-11-7-8-12-20(19)30(31,32)33;1-15(2)24(35-29(41)42-14-17-8-5-4-6-9-17)27(40)33-16(3)26(39)34-20(12-22(36)37)25(38)28-32-13-21(43-28)23-18(30)10-7-11-19(23)31;1-16(2)24(34-29(40)41-15-18-9-5-4-6-10-18)27(39)32-17(3)26(38)33-21(13-23(35)36)25(37)28-31-14-22(42-28)19-11-7-8-12-20(19)30;1-17(2)24(33-29(39)40-16-19-10-6-4-7-11-19)27(38)31-18(3)26(37)32-21(14-23(34)35)25(36)28-30-15-22(41-28)20-12-8-5-9-13-20;1-13(2)18(27-23(33)34-12-15-7-5-4-6-8-15)21(32)25-14(3)20(31)26-16(11-17(28)29)19(30)22-24-9-10-35-22/h4-12,14,16-17,21,24H,13,15H2,1-3H3,(H,35,42)(H,36,41)(H,37,43)(H,38,39);4-11,13,15-16,20,24H,12,14H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)(H,36,37);4-12,14,16-17,21,24H,13,15H2,1-3H3,(H,32,39)(H,33,38)(H,34,40)(H,35,36);4-13,15,17-18,21,24H,14,16H2,1-3H3,(H,31,38)(H,32,37)(H,33,39)(H,34,35);4-10,13-14,16,18H,11-12H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,29)/t17-,21-,24-;16-,20-,24-;17-,21-,24-;18-,21-,24-;14-,16-,18-/m00000/s1
InChIKeyNKNQYTXCMKIKKZ-MORBDFHNSA-N
XLogP16.48
TPSA871.51 Ų
H-Bond Donors20
H-Bond Acceptors40
Rotatable Bonds64
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002934.28
LogP ≤ 516.48
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze (3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid?
The IUPAC name of (3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid (CID 159807100) is (3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid.
What is the SMILES notation for (3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid?
The canonical SMILES for (3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2)o1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2C(F)(F)F)o1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2Cl)o1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1nccs1.
What is the InChIKey of (3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid?
The InChIKey is NKNQYTXCMKIKKZ-MORBDFHNSA-N. The full InChI is InChI=1S/C30H31F3N4O8.C29H30Cl2N4O8.C29H31ClN4O8.C29H32N4O8.C23H28N4O7S/c1-16(2)24(37-29(43)44-15-18-9-5-4-6-10-18)27(42)35-17(3)26(41)36-21(13-23(38)39)25(40)28-34-14-22(45-28)19-11-7-8-12-20(19)30(31,32)33;1-15(2)24(35-29(41)42-14-17-8-5-4-6-9-17)27(40)33-16(3)26(39)34-20(12-22(36)37)25(38)28-32-13-21(43-28)23-18(30)10-7-11-19(23)31;1-16(2)24(34-29(40)41-15-18-9-5-4-6-10-18)27(39)32-17(3)26(38)33-21(13-23(35)36)25(37)28-31-14-22(42-28)19-11-7-8-12-20(19)30;1-17(2)24(33-29(39)40-16-19-10-6-4-7-11-19)27(38)31-18(3)26(37)32-21(14-23(34)35)25(36)28-30-15-22(41-28)20-12-8-5-9-13-20;1-13(2)18(27-23(33)34-12-15-7-5-4-6-8-15)21(32)25-14(3)20(31)26-16(11-17(28)29)19(30)22-24-9-10-35-22/h4-12,14,16-17,21,24H,13,15H2,1-3H3,(H,35,42)(H,36,41)(H,37,43)(H,38,39);4-11,13,15-16,20,24H,12,14H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)(H,36,37);4-12,14,16-17,21,24H,13,15H2,1-3H3,(H,32,39)(H,33,38)(H,34,40)(H,35,36);4-13,15,17-18,21,24H,14,16H2,1-3H3,(H,31,38)(H,32,37)(H,33,39)(H,34,35);4-10,13-14,16,18H,11-12H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,29)/t17-,21-,24-;16-,20-,24-;17-,21-,24-;18-,21-,24-;14-,16-,18-/m00000/s1.
What are the key properties of (3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid?
(3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid has a molecular weight of 2934.28 g/mol, XLogP of 16.48, 64 rotatable bonds, 20 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1,3-oxazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(1,3-thiazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]butanoic acid is sourced from PubChem (CID 159807100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).