tert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate

C132H195F3N18O39 — CID 167594947

IUPACtert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H]1CCNC1=O.CCOC(=O)/C=C/C(=O)N(CC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1)C[C@@H]1CCNC1=O.CCOC(=O)/C=C/C(=O)N(C[C@@H]1CCNC1=O)C[C@@H](O)[C@@H]([NH3+])CC(C)C.CCOC(=O)/C=C/C(=O)N(C[C@@H]1CCNC1=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.CCOC(=O)/C=C/C(=O)N(C[C@@H]1CCNC1=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1.CCOC(=O)/C=C/C(=O)O.COc1cccc2[nH]c(C(=O)O)cc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H38N4O7.C28H36N4O7.C23H39N3O7.C18H31N3O5.C17H33N3O4.C10H9NO3.C6H8O4.C2HF3O2/c2*1-5-39-26(35)10-9-25(34)32(15-18-11-12-29-27(18)36)16-23(33)21(13-17(2)3)31-28(37)22-14-19-20(30-22)7-6-8-24(19)38-4;1-7-32-20(29)9-8-19(28)26(13-16-10-11-24-21(16)30)14-18(27)17(12-15(2)3)25-22(31)33-23(4,5)6;1-4-26-17(24)6-5-16(23)21(10-13-7-8-20-18(13)25)11-15(22)14(19)9-12(2)3;1-11(2)8-13(20-16(23)24-17(3,4)5)14(21)10-18-9-12-6-7-19-15(12)22;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;1-2-10-6(9)4-3-5(7)8;3-2(4,5)1(6)7/h6-10,14,17-18,21,23,30,33H,5,11-13,15-16H2,1-4H3,(H,29,36)(H,31,37);6-10,14,17-18,21,30H,5,11-13,15-16H2,1-4H3,(H,29,36)(H,31,37);8-9,15-18,27H,7,10-14H2,1-6H3,(H,24,30)(H,25,31);5-6,12-15,22H,4,7-11,19H2,1-3H3,(H,20,25);11-14,18,21H,6-10H2,1-5H3,(H,19,22)(H,20,23);2-5,11H,1H3,(H,12,13);3-4H,2H2,1H3,(H,7,8);(H,6,7)/b2*10-9+;9-8+;6-5+;;;4-3+;/t18-,21-,23+;18-,21-;16-,17-,18+;13-,14-,15+;12-,13-,14+;;;/m00000.../s1
InChIKeyZWCSUDBGSVLHCW-UGTDSSCFSA-N
MW2715.09 g/mol
LogP6.57
Rot. Bonds60

About tert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate

tert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate (PubChem CID 167594947) has the molecular formula C132H195F3N18O39 and a molecular weight of 2715.09 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate
PubChem CID167594947
Molecular FormulaC132H195F3N18O39
Molecular Weight2715.09 g/mol
Exact Mass2713.38
IUPAC Nametert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H]1CCNC1=O.CCOC(=O)/C=C/C(=O)N(CC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1)C[C@@H]1CCNC1=O.CCOC(=O)/C=C/C(=O)N(C[C@@H]1CCNC1=O)C[C@@H](O)[C@@H]([NH3+])CC(C)C.CCOC(=O)/C=C/C(=O)N(C[C@@H]1CCNC1=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.CCOC(=O)/C=C/C(=O)N(C[C@@H]1CCNC1=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1.CCOC(=O)/C=C/C(=O)O.COc1cccc2[nH]c(C(=O)O)cc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H38N4O7.C28H36N4O7.C23H39N3O7.C18H31N3O5.C17H33N3O4.C10H9NO3.C6H8O4.C2HF3O2/c2*1-5-39-26(35)10-9-25(34)32(15-18-11-12-29-27(18)36)16-23(33)21(13-17(2)3)31-28(37)22-14-19-20(30-22)7-6-8-24(19)38-4;1-7-32-20(29)9-8-19(28)26(13-16-10-11-24-21(16)30)14-18(27)17(12-15(2)3)25-22(31)33-23(4,5)6;1-4-26-17(24)6-5-16(23)21(10-13-7-8-20-18(13)25)11-15(22)14(19)9-12(2)3;1-11(2)8-13(20-16(23)24-17(3,4)5)14(21)10-18-9-12-6-7-19-15(12)22;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;1-2-10-6(9)4-3-5(7)8;3-2(4,5)1(6)7/h6-10,14,17-18,21,23,30,33H,5,11-13,15-16H2,1-4H3,(H,29,36)(H,31,37);6-10,14,17-18,21,30H,5,11-13,15-16H2,1-4H3,(H,29,36)(H,31,37);8-9,15-18,27H,7,10-14H2,1-6H3,(H,24,30)(H,25,31);5-6,12-15,22H,4,7-11,19H2,1-3H3,(H,20,25);11-14,18,21H,6-10H2,1-5H3,(H,19,22)(H,20,23);2-5,11H,1H3,(H,12,13);3-4H,2H2,1H3,(H,7,8);(H,6,7)/b2*10-9+;9-8+;6-5+;;;4-3+;/t18-,21-,23+;18-,21-;16-,17-,18+;13-,14-,15+;12-,13-,14+;;;/m00000.../s1
InChIKeyZWCSUDBGSVLHCW-UGTDSSCFSA-N
XLogP6.57
TPSA820.55 Ų
H-Bond Donors20
H-Bond Acceptors38
Rotatable Bonds60
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002715.09
LogP ≤ 56.57
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate?
The IUPAC name of tert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate (CID 167594947) is tert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate?
The canonical SMILES for tert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H]1CCNC1=O.CCOC(=O)/C=C/C(=O)N(CC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1)C[C@@H]1CCNC1=O.CCOC(=O)/C=C/C(=O)N(C[C@@H]1CCNC1=O)C[C@@H](O)[C@@H]([NH3+])CC(C)C.CCOC(=O)/C=C/C(=O)N(C[C@@H]1CCNC1=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.CCOC(=O)/C=C/C(=O)N(C[C@@H]1CCNC1=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1.CCOC(=O)/C=C/C(=O)O.COc1cccc2[nH]c(C(=O)O)cc12.O=C([O-])C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate?
The InChIKey is ZWCSUDBGSVLHCW-UGTDSSCFSA-N. The full InChI is InChI=1S/C28H38N4O7.C28H36N4O7.C23H39N3O7.C18H31N3O5.C17H33N3O4.C10H9NO3.C6H8O4.C2HF3O2/c2*1-5-39-26(35)10-9-25(34)32(15-18-11-12-29-27(18)36)16-23(33)21(13-17(2)3)31-28(37)22-14-19-20(30-22)7-6-8-24(19)38-4;1-7-32-20(29)9-8-19(28)26(13-16-10-11-24-21(16)30)14-18(27)17(12-15(2)3)25-22(31)33-23(4,5)6;1-4-26-17(24)6-5-16(23)21(10-13-7-8-20-18(13)25)11-15(22)14(19)9-12(2)3;1-11(2)8-13(20-16(23)24-17(3,4)5)14(21)10-18-9-12-6-7-19-15(12)22;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;1-2-10-6(9)4-3-5(7)8;3-2(4,5)1(6)7/h6-10,14,17-18,21,23,30,33H,5,11-13,15-16H2,1-4H3,(H,29,36)(H,31,37);6-10,14,17-18,21,30H,5,11-13,15-16H2,1-4H3,(H,29,36)(H,31,37);8-9,15-18,27H,7,10-14H2,1-6H3,(H,24,30)(H,25,31);5-6,12-15,22H,4,7-11,19H2,1-3H3,(H,20,25);11-14,18,21H,6-10H2,1-5H3,(H,19,22)(H,20,23);2-5,11H,1H3,(H,12,13);3-4H,2H2,1H3,(H,7,8);(H,6,7)/b2*10-9+;9-8+;6-5+;;;4-3+;/t18-,21-,23+;18-,21-;16-,17-,18+;13-,14-,15+;12-,13-,14+;;;/m00000.../s1.
What are the key properties of tert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate?
tert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate has a molecular weight of 2715.09 g/mol, XLogP of 6.57, 60 rotatable bonds, 20 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-2-hydroxy-5-methyl-1-[[(3S)-2-oxopyrrolidin-3-yl]methylamino]hexan-3-yl]carbamate;(E)-4-ethoxy-4-oxobut-2-enoic acid;[(2R,3S)-1-[[(E)-4-ethoxy-4-oxobut-2-enoyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-2-hydroxy-5-methylhexan-3-yl]azanium;ethyl (E)-4-[[(2R,3S)-2-hydroxy-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methylhexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;ethyl (E)-4-[[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxohexyl]-[[(3S)-2-oxopyrrolidin-3-yl]methyl]amino]-4-oxobut-2-enoate;4-methoxy-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 167594947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).