cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane

C125H180IN18O28P3S3Si — CID 159247093

IUPACcis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane
SMILESC=C[C@@H]1C[C@]1(N)P(=O)(OCC)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(OCC)OCC.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1.C[Si](C)(C)I
InChIInChI=1S/C42H59N6O9PS.C38H51N6O9PS.C33H43N5O7S.C9H18NO3P.C3H9ISi/c1-10-26-22-42(26,58(52,54-11-2)55-12-3)47-37(49)34-20-29(23-48(34)38(50)36(41(6,7)8)46-40(51)57-27-15-13-14-16-27)56-35-21-32(33-24-59-39(45-33)43-25(4)5)44-31-19-28(53-9)17-18-30(31)35;1-8-22-18-38(22,54(48,49)50)43-33(45)30-16-25(19-44(30)34(46)32(37(4,5)6)42-36(47)53-23-11-9-10-12-23)52-31-17-28(29-20-55-35(41-29)39-21(2)3)40-27-15-24(51-7)13-14-26(27)31;1-18(2)34-31-36-25(17-46-31)24-15-27(22-12-11-20(43-6)13-23(22)35-24)44-21-14-26(30(40)41)38(16-21)29(39)28(33(3,4)5)37-32(42)45-19-9-7-8-10-19;1-4-8-7-9(8,10)14(11,12-5-2)13-6-3;1-5(2,3)4/h10,17-19,21,24-27,29,34,36H,1,11-16,20,22-23H2,2-9H3,(H,43,45)(H,46,51)(H,47,49);8,13-15,17,20-23,25,30,32H,1,9-12,16,18-19H2,2-7H3,(H,39,41)(H,42,47)(H,43,45)(H2,48,49,50);11-13,15,17-19,21,26,28H,7-10,14,16H2,1-6H3,(H,34,36)(H,37,42)(H,40,41);4,8H,1,5-7,10H2,2-3H3;1-3H3/t26-,29-,34+,36-,42+;22-,25-,30+,32-,38+;21-,26+,28-;8-,9+;/m1111./s1
InChIKeyKUUXIEHZTXWJPR-YYWKIDSESA-N
MW2727.03 g/mol
LogP23.79
Rot. Bonds46

About cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane

cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane (PubChem CID 159247093) has the molecular formula C125H180IN18O28P3S3Si and a molecular weight of 2727.03 g/mol. Its IUPAC name is cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane.

Molecular Properties

Compound Namecis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane
PubChem CID159247093
Molecular FormulaC125H180IN18O28P3S3Si
Molecular Weight2727.03 g/mol
Exact Mass2725.04
IUPAC Namecis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane
SMILESC=C[C@@H]1C[C@]1(N)P(=O)(OCC)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(OCC)OCC.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1.C[Si](C)(C)I
InChIInChI=1S/C42H59N6O9PS.C38H51N6O9PS.C33H43N5O7S.C9H18NO3P.C3H9ISi/c1-10-26-22-42(26,58(52,54-11-2)55-12-3)47-37(49)34-20-29(23-48(34)38(50)36(41(6,7)8)46-40(51)57-27-15-13-14-16-27)56-35-21-32(33-24-59-39(45-33)43-25(4)5)44-31-19-28(53-9)17-18-30(31)35;1-8-22-18-38(22,54(48,49)50)43-33(45)30-16-25(19-44(30)34(46)32(37(4,5)6)42-36(47)53-23-11-9-10-12-23)52-31-17-28(29-20-55-35(41-29)39-21(2)3)40-27-15-24(51-7)13-14-26(27)31;1-18(2)34-31-36-25(17-46-31)24-15-27(22-12-11-20(43-6)13-23(22)35-24)44-21-14-26(30(40)41)38(16-21)29(39)28(33(3,4)5)37-32(42)45-19-9-7-8-10-19;1-4-8-7-9(8,10)14(11,12-5-2)13-6-3;1-5(2,3)4/h10,17-19,21,24-27,29,34,36H,1,11-16,20,22-23H2,2-9H3,(H,43,45)(H,46,51)(H,47,49);8,13-15,17,20-23,25,30,32H,1,9-12,16,18-19H2,2-7H3,(H,39,41)(H,42,47)(H,43,45)(H2,48,49,50);11-13,15,17-19,21,26,28H,7-10,14,16H2,1-6H3,(H,34,36)(H,37,42)(H,40,41);4,8H,1,5-7,10H2,2-3H3;1-3H3/t26-,29-,34+,36-,42+;22-,25-,30+,32-,38+;21-,26+,28-;8-,9+;/m1111./s1
InChIKeyKUUXIEHZTXWJPR-YYWKIDSESA-N
XLogP23.79
TPSA594.84 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds46
Heavy Atoms179
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002727.03
LogP ≤ 523.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane?
The IUPAC name of cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane (CID 159247093) is cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane.
What is the SMILES notation for cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane?
The canonical SMILES for cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane is C=C[C@@H]1C[C@]1(N)P(=O)(OCC)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(OCC)OCC.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1.C[Si](C)(C)I.
What is the InChIKey of cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane?
The InChIKey is KUUXIEHZTXWJPR-YYWKIDSESA-N. The full InChI is InChI=1S/C42H59N6O9PS.C38H51N6O9PS.C33H43N5O7S.C9H18NO3P.C3H9ISi/c1-10-26-22-42(26,58(52,54-11-2)55-12-3)47-37(49)34-20-29(23-48(34)38(50)36(41(6,7)8)46-40(51)57-27-15-13-14-16-27)56-35-21-32(33-24-59-39(45-33)43-25(4)5)44-31-19-28(53-9)17-18-30(31)35;1-8-22-18-38(22,54(48,49)50)43-33(45)30-16-25(19-44(30)34(46)32(37(4,5)6)42-36(47)53-23-11-9-10-12-23)52-31-17-28(29-20-55-35(41-29)39-21(2)3)40-27-15-24(51-7)13-14-26(27)31;1-18(2)34-31-36-25(17-46-31)24-15-27(22-12-11-20(43-6)13-23(22)35-24)44-21-14-26(30(40)41)38(16-21)29(39)28(33(3,4)5)37-32(42)45-19-9-7-8-10-19;1-4-8-7-9(8,10)14(11,12-5-2)13-6-3;1-5(2,3)4/h10,17-19,21,24-27,29,34,36H,1,11-16,20,22-23H2,2-9H3,(H,43,45)(H,46,51)(H,47,49);8,13-15,17,20-23,25,30,32H,1,9-12,16,18-19H2,2-7H3,(H,39,41)(H,42,47)(H,43,45)(H2,48,49,50);11-13,15,17-19,21,26,28H,7-10,14,16H2,1-6H3,(H,34,36)(H,37,42)(H,40,41);4,8H,1,5-7,10H2,2-3H3;1-3H3/t26-,29-,34+,36-,42+;22-,25-,30+,32-,38+;21-,26+,28-;8-,9+;/m1111./s1.
What are the key properties of cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane?
cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane has a molecular weight of 2727.03 g/mol, XLogP of 23.79, 46 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-diethoxyphosphoryl-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid;iodo(trimethyl)silane is sourced from PubChem (CID 159247093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).