(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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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

C202H237Cl5F3N29O54S — CID 160676664

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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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
SMILESC.C.C.C.C.C.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)C1=CCC=N1.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.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)CCc3ccccc3)C(=O)N12)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C32H31Cl2N5O8.C30H31F3N4O8.C29H30Cl2N4O8.C29H31ClN4O8.C29H32N4O8.C24H30N4O7.C23H28N4O7S.6CH4/c33-19-8-4-9-20(34)28(19)24-17-35-31(47-24)29(44)22(16-27(42)43)37-30(45)23-10-5-15-38-26(41)14-12-21(32(46)39(23)38)36-25(40)13-11-18-6-2-1-3-7-18;1-16(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;1-14(2)20(28-24(34)35-13-16-8-5-4-6-9-16)23(33)26-15(3)22(32)27-18(12-19(29)30)21(31)17-10-7-11-25-17;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;;;;;;/h1-4,6-9,17,21-23H,5,10-16H2,(H,36,40)(H,37,45)(H,42,43);4-12,14,16-17,21,24H,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);4-6,8-11,14-15,18,20H,7,12-13H2,1-3H3,(H,26,33)(H,27,32)(H,28,34)(H,29,30);4-10,13-14,16,18H,11-12H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,29);6*1H4/t21-,22-,23-;17-,21-,24-;16-,20-,24-;17-,21-,24-;18-,21-,24-;15-,18-,20-;14-,16-,18-;;;;;;/m0000000....../s1
InChIKeyRNPRLKCSGBFZND-XRQLCVQFSA-N
MW4201.59 g/mol
LogP25.06
Rot. Bonds87

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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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 160676664) has the molecular formula C202H237Cl5F3N29O54S and a molecular weight of 4201.59 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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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 CID160676664
Molecular FormulaC202H237Cl5F3N29O54S
Molecular Weight4201.59 g/mol
Exact Mass4196.48
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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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
SMILESC.C.C.C.C.C.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)C1=CCC=N1.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.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)CCc3ccccc3)C(=O)N12)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C32H31Cl2N5O8.C30H31F3N4O8.C29H30Cl2N4O8.C29H31ClN4O8.C29H32N4O8.C24H30N4O7.C23H28N4O7S.6CH4/c33-19-8-4-9-20(34)28(19)24-17-35-31(47-24)29(44)22(16-27(42)43)37-30(45)23-10-5-15-38-26(41)14-12-21(32(46)39(23)38)36-25(40)13-11-18-6-2-1-3-7-18;1-16(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;1-14(2)20(28-24(34)35-13-16-8-5-4-6-9-16)23(33)26-15(3)22(32)27-18(12-19(29)30)21(31)17-10-7-11-25-17;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;;;;;;/h1-4,6-9,17,21-23H,5,10-16H2,(H,36,40)(H,37,45)(H,42,43);4-12,14,16-17,21,24H,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);4-6,8-11,14-15,18,20H,7,12-13H2,1-3H3,(H,26,33)(H,27,32)(H,28,34)(H,29,30);4-10,13-14,16,18H,11-12H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,29);6*1H4/t21-,22-,23-;17-,21-,24-;16-,20-,24-;17-,21-,24-;18-,21-,24-;15-,18-,20-;14-,16-,18-;;;;;;/m0000000....../s1
InChIKeyRNPRLKCSGBFZND-XRQLCVQFSA-N
XLogP25.06
TPSA1213.99 Ų
H-Bond Donors27
H-Bond Acceptors55
Rotatable Bonds87
Heavy Atoms294
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004201.59
LogP ≤ 525.06
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1055

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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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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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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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 160676664) 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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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 C.C.C.C.C.C.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)C1=CCC=N1.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.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)CCc3ccccc3)C(=O)N12)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1.
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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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 RNPRLKCSGBFZND-XRQLCVQFSA-N. The full InChI is InChI=1S/C32H31Cl2N5O8.C30H31F3N4O8.C29H30Cl2N4O8.C29H31ClN4O8.C29H32N4O8.C24H30N4O7.C23H28N4O7S.6CH4/c33-19-8-4-9-20(34)28(19)24-17-35-31(47-24)29(44)22(16-27(42)43)37-30(45)23-10-5-15-38-26(41)14-12-21(32(46)39(23)38)36-25(40)13-11-18-6-2-1-3-7-18;1-16(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;1-14(2)20(28-24(34)35-13-16-8-5-4-6-9-16)23(33)26-15(3)22(32)27-18(12-19(29)30)21(31)17-10-7-11-25-17;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;;;;;;/h1-4,6-9,17,21-23H,5,10-16H2,(H,36,40)(H,37,45)(H,42,43);4-12,14,16-17,21,24H,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);4-6,8-11,14-15,18,20H,7,12-13H2,1-3H3,(H,26,33)(H,27,32)(H,28,34)(H,29,30);4-10,13-14,16,18H,11-12H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,29);6*1H4/t21-,22-,23-;17-,21-,24-;16-,20-,24-;17-,21-,24-;18-,21-,24-;15-,18-,20-;14-,16-,18-;;;;;;/m0000000....../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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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 4201.59 g/mol, XLogP of 25.06, 87 rotatable bonds, 27 hydrogen bond donors, and 55 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-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]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;methane;(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-(3H-pyrrol-5-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 160676664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).