7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate

C131H172F3N29O24S4 — CID 158723135

IUPAC7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate
SMILESCO[C@H]1CN(c2ccc3c(n2)CC[C@H](N)C3)C[C@@H]1NC(=O)OC(C)(C)C.CO[C@H]1CN(c2ccc3c(n2)CC[C@H](NC(=O)OCc2ccccc2)C3)C[C@@H]1NC(=O)OC(C)(C)C.CO[C@H]1CN(c2ccc3c(n2)CC[C@H](NC(=O)c2sc4nc(C)cnc4c2N)C3)C[C@@H]1N.CO[C@H]1CN(c2ccc3c(n2)CC[C@H](NC(=O)c2sc4nc(C)cnc4c2N)C3)C[C@@H]1NC(=O)OC(C)(C)C.CO[C@H]1CNC[C@@H]1NC(=O)OC(C)(C)C.Cc1cnc2c(N)c(C(=O)O)sc2n1.O=C(N[C@H]1CCc2nc(OS(=O)(=O)C(F)(F)F)ccc2C1)OCc1ccccc1
InChIInChI=1S/C27H35N7O4S.C27H36N4O5.C22H27N7O2S.C19H30N4O3.C18H17F3N2O5S.C10H20N2O3.C8H7N3O2S/c1-14-11-29-22-21(28)23(39-25(22)30-14)24(35)31-16-7-8-17-15(10-16)6-9-20(32-17)34-12-18(19(13-34)37-5)33-26(36)38-27(2,3)4;1-27(2,3)36-26(33)30-22-15-31(16-23(22)34-4)24-13-10-19-14-20(11-12-21(19)29-24)28-25(32)35-17-18-8-6-5-7-9-18;1-11-8-25-19-18(24)20(32-22(19)26-11)21(30)27-13-4-5-15-12(7-13)3-6-17(28-15)29-9-14(23)16(10-29)31-2;1-19(2,3)26-18(24)22-15-10-23(11-16(15)25-4)17-8-5-12-9-13(20)6-7-14(12)21-17;19-18(20,21)29(25,26)28-16-9-6-13-10-14(7-8-15(13)23-16)22-17(24)27-11-12-4-2-1-3-5-12;1-10(2,3)15-9(13)12-7-5-11-6-8(7)14-4;1-3-2-10-5-4(9)6(8(12)13)14-7(5)11-3/h6,9,11,16,18-19H,7-8,10,12-13,28H2,1-5H3,(H,31,35)(H,33,36);5-10,13,20,22-23H,11-12,14-17H2,1-4H3,(H,28,32)(H,30,33);3,6,8,13-14,16H,4-5,7,9-10,23-24H2,1-2H3,(H,27,30);5,8,13,15-16H,6-7,9-11,20H2,1-4H3,(H,22,24);1-6,9,14H,7-8,10-11H2,(H,22,24);7-8,11H,5-6H2,1-4H3,(H,12,13);2H,9H2,1H3,(H,12,13)/t16-,18-,19-;20-,22-,23-;13-,14-,16-;13-,15-,16-;14-;7-,8-;/m000000./s1
InChIKeyIKDYUFKLSWMBCG-ZLBGVDQQSA-N
MW2722.26 g/mol
LogP14.51
Rot. Bonds26

About 7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate

7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 158723135) has the molecular formula C131H172F3N29O24S4 and a molecular weight of 2722.26 g/mol. Its IUPAC name is 7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate
PubChem CID158723135
Molecular FormulaC131H172F3N29O24S4
Molecular Weight2722.26 g/mol
Exact Mass2720.20
IUPAC Name7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate
SMILESCO[C@H]1CN(c2ccc3c(n2)CC[C@H](N)C3)C[C@@H]1NC(=O)OC(C)(C)C.CO[C@H]1CN(c2ccc3c(n2)CC[C@H](NC(=O)OCc2ccccc2)C3)C[C@@H]1NC(=O)OC(C)(C)C.CO[C@H]1CN(c2ccc3c(n2)CC[C@H](NC(=O)c2sc4nc(C)cnc4c2N)C3)C[C@@H]1N.CO[C@H]1CN(c2ccc3c(n2)CC[C@H](NC(=O)c2sc4nc(C)cnc4c2N)C3)C[C@@H]1NC(=O)OC(C)(C)C.CO[C@H]1CNC[C@@H]1NC(=O)OC(C)(C)C.Cc1cnc2c(N)c(C(=O)O)sc2n1.O=C(N[C@H]1CCc2nc(OS(=O)(=O)C(F)(F)F)ccc2C1)OCc1ccccc1
InChIInChI=1S/C27H35N7O4S.C27H36N4O5.C22H27N7O2S.C19H30N4O3.C18H17F3N2O5S.C10H20N2O3.C8H7N3O2S/c1-14-11-29-22-21(28)23(39-25(22)30-14)24(35)31-16-7-8-17-15(10-16)6-9-20(32-17)34-12-18(19(13-34)37-5)33-26(36)38-27(2,3)4;1-27(2,3)36-26(33)30-22-15-31(16-23(22)34-4)24-13-10-19-14-20(11-12-21(19)29-24)28-25(32)35-17-18-8-6-5-7-9-18;1-11-8-25-19-18(24)20(32-22(19)26-11)21(30)27-13-4-5-15-12(7-13)3-6-17(28-15)29-9-14(23)16(10-29)31-2;1-19(2,3)26-18(24)22-15-10-23(11-16(15)25-4)17-8-5-12-9-13(20)6-7-14(12)21-17;19-18(20,21)29(25,26)28-16-9-6-13-10-14(7-8-15(13)23-16)22-17(24)27-11-12-4-2-1-3-5-12;1-10(2,3)15-9(13)12-7-5-11-6-8(7)14-4;1-3-2-10-5-4(9)6(8(12)13)14-7(5)11-3/h6,9,11,16,18-19H,7-8,10,12-13,28H2,1-5H3,(H,31,35)(H,33,36);5-10,13,20,22-23H,11-12,14-17H2,1-4H3,(H,28,32)(H,30,33);3,6,8,13-14,16H,4-5,7,9-10,23-24H2,1-2H3,(H,27,30);5,8,13,15-16H,6-7,9-11,20H2,1-4H3,(H,22,24);1-6,9,14H,7-8,10-11H2,(H,22,24);7-8,11H,5-6H2,1-4H3,(H,12,13);2H,9H2,1H3,(H,12,13)/t16-,18-,19-;20-,22-,23-;13-,14-,16-;13-,15-,16-;14-;7-,8-;/m000000./s1
InChIKeyIKDYUFKLSWMBCG-ZLBGVDQQSA-N
XLogP14.51
TPSA711.88 Ų
H-Bond Donors15
H-Bond Acceptors47
Rotatable Bonds26
Heavy Atoms191
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002722.26
LogP ≤ 514.51
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of 7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate (CID 158723135) is 7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for 7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for 7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate is CO[C@H]1CN(c2ccc3c(n2)CC[C@H](N)C3)C[C@@H]1NC(=O)OC(C)(C)C.CO[C@H]1CN(c2ccc3c(n2)CC[C@H](NC(=O)OCc2ccccc2)C3)C[C@@H]1NC(=O)OC(C)(C)C.CO[C@H]1CN(c2ccc3c(n2)CC[C@H](NC(=O)c2sc4nc(C)cnc4c2N)C3)C[C@@H]1N.CO[C@H]1CN(c2ccc3c(n2)CC[C@H](NC(=O)c2sc4nc(C)cnc4c2N)C3)C[C@@H]1NC(=O)OC(C)(C)C.CO[C@H]1CNC[C@@H]1NC(=O)OC(C)(C)C.Cc1cnc2c(N)c(C(=O)O)sc2n1.O=C(N[C@H]1CCc2nc(OS(=O)(=O)C(F)(F)F)ccc2C1)OCc1ccccc1.
What is the InChIKey of 7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is IKDYUFKLSWMBCG-ZLBGVDQQSA-N. The full InChI is InChI=1S/C27H35N7O4S.C27H36N4O5.C22H27N7O2S.C19H30N4O3.C18H17F3N2O5S.C10H20N2O3.C8H7N3O2S/c1-14-11-29-22-21(28)23(39-25(22)30-14)24(35)31-16-7-8-17-15(10-16)6-9-20(32-17)34-12-18(19(13-34)37-5)33-26(36)38-27(2,3)4;1-27(2,3)36-26(33)30-22-15-31(16-23(22)34-4)24-13-10-19-14-20(11-12-21(19)29-24)28-25(32)35-17-18-8-6-5-7-9-18;1-11-8-25-19-18(24)20(32-22(19)26-11)21(30)27-13-4-5-15-12(7-13)3-6-17(28-15)29-9-14(23)16(10-29)31-2;1-19(2,3)26-18(24)22-15-10-23(11-16(15)25-4)17-8-5-12-9-13(20)6-7-14(12)21-17;19-18(20,21)29(25,26)28-16-9-6-13-10-14(7-8-15(13)23-16)22-17(24)27-11-12-4-2-1-3-5-12;1-10(2,3)15-9(13)12-7-5-11-6-8(7)14-4;1-3-2-10-5-4(9)6(8(12)13)14-7(5)11-3/h6,9,11,16,18-19H,7-8,10,12-13,28H2,1-5H3,(H,31,35)(H,33,36);5-10,13,20,22-23H,11-12,14-17H2,1-4H3,(H,28,32)(H,30,33);3,6,8,13-14,16H,4-5,7,9-10,23-24H2,1-2H3,(H,27,30);5,8,13,15-16H,6-7,9-11,20H2,1-4H3,(H,22,24);1-6,9,14H,7-8,10-11H2,(H,22,24);7-8,11H,5-6H2,1-4H3,(H,12,13);2H,9H2,1H3,(H,12,13)/t16-,18-,19-;20-,22-,23-;13-,14-,16-;13-,15-,16-;14-;7-,8-;/m000000./s1.
What are the key properties of 7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 2722.26 g/mol, XLogP of 14.51, 26 rotatable bonds, 15 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;benzyl N-[(6S)-2-[(3S,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-1-[(6S)-6-amino-5,6,7,8-tetrahydroquinolin-2-yl]-4-methoxypyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-methoxypyrrolidin-3-yl]carbamate;[(6S)-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158723135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).