tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-5-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C94H122Cl2F4N14O18S2 — CID 159068591

About tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-5-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-5-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 159068591) has the molecular formula C94H122Cl2F4N14O18S2 and a molecular weight of 1947.12 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-5-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-5-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 159068591
• Molecular Formula: C94H122Cl2F4N14O18S2
• Molecular Weight: 1947.12 g/mol
• Exact Mass: 1944.78
• IUPAC Name: tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-5-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC[C@@H]4CC(F)(F)CN4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC[C@@H]4CC(F)(F)CN4C(=O)OC(C)(C)C)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C50H66ClF2N7O10S.C44H56ClF2N7O8S/c1-11-28-19-50(28,43(63)66-10)58-41(61)35-17-31(21-59(35)42(62)40(47(4,5)6)57-45(64)69-30-15-26-14-27(26)16-30)68-37-18-33(34-23-71-44(56-34)54-25(2)3)55-39-32(37)12-13-36(38(39)51)67-22-29-20-49(52,53)24-60(29)46(65)70-48(7,8)9;1-7-24-15-44(24,39(57)58)53-37(55)31-13-27(17-54(31)38(56)36(42(4,5)6)52-41(59)62-26-11-22-10-23(22)12-26)61-33-14-29(30-19-63-40(51-30)49-21(2)3)50-35-28(33)8-9-32(34(35)45)60-18-25-16-43(46,47)20-48-25/h12-13,18,23,25-31,35,40H,11,14-17,19-22,24H2,1-10H3,(H,54,56)(H,57,64)(H,58,61);8-9,14,19,21-27,31,36,48H,7,10-13,15-18,20H2,1-6H3,(H,49,51)(H,52,59)(H,53,55)(H,57,58)/t26-,27+,28-,29+,30?,31-,35+,40-,50-;22-,23+,24-,25+,26?,27-,31+,36-,44-/m11/s1
• InChIKey: JZIZTISSWARCFJ-PZZIUVAZSA-N
• XLogP: 15.47
• TPSA: 393.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1947.12
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-5-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The IUPAC name of tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-5-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 159068591) is tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-5-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-5-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-5-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC[C@@H]4CC(F)(F)CN4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC[C@@H]4CC(F)(F)CN4C(=O)OC(C)(C)C)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.

What is the InChIKey of tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-5-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is JZIZTISSWARCFJ-PZZIUVAZSA-N. The full InChI is InChI=1S/C50H66ClF2N7O10S.C44H56ClF2N7O8S/c1-11-28-19-50(28,43(63)66-10)58-41(61)35-17-31(21-59(35)42(62)40(47(4,5)6)57-45(64)69-30-15-26-14-27(26)16-30)68-37-18-33(34-23-71-44(56-34)54-25(2)3)55-39-32(37)12-13-36(38(39)51)67-22-29-20-49(52,53)24-60(29)46(65)70-48(7,8)9;1-7-24-15-44(24,39(57)58)53-37(55)31-13-27(17-54(31)38(56)36(42(4,5)6)52-41(59)62-26-11-22-10-23(22)12-26)61-33-14-29(30-19-63-40(51-30)49-21(2)3)50-35-28(33)8-9-32(34(35)45)60-18-25-16-43(46,47)20-48-25/h12-13,18,23,25-31,35,40H,11,14-17,19-22,24H2,1-10H3,(H,54,56)(H,57,64)(H,58,61);8-9,14,19,21-27,31,36,48H,7,10-13,15-18,20H2,1-6H3,(H,49,51)(H,52,59)(H,53,55)(H,57,58)/t26-,27+,28-,29+,30?,31-,35+,40-,50-;22-,23+,24-,25+,26?,27-,31+,36-,44-/m11/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-5-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-5-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 1947.12 g/mol, XLogP of 15.47, 30 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[(3R,5S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-5-[[(1R,2R)-2-ethyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-7-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 159068591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).