bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C122H151Cl3F2N18O24S3 — CID 158472130

About bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 158472130) has the molecular formula C122H151Cl3F2N18O24S3 and a molecular weight of 2494.21 g/mol. Its IUPAC name is bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 158472130
• Molecular Formula: C122H151Cl3F2N18O24S3
• Molecular Weight: 2494.21 g/mol
• Exact Mass: 2490.93
• IUPAC Name: bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC2CCC1C2)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)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O
• InChI: InChI=1S/2C41H51ClN6O8S.C40H49ClF2N6O8S/c2*1-8-23-17-41(23,37(51)52)47-35(49)28-15-24(18-48(28)36(50)34(40(4,5)6)46-39(53)56-30-14-21-9-10-22(30)13-21)55-31-16-26(27-19-57-38(45-27)43-20(2)3)44-33-25(31)11-12-29(54-7)32(33)42;1-8-19-15-39(19,35(52)53)48-33(50)27-13-21(16-49(27)34(51)32(38(4,5)6)47-37(54)57-20-11-23-24(12-20)40(23,42)43)56-29-14-25(26-17-58-36(46-26)44-18(2)3)45-31-22(29)9-10-28(55-7)30(31)41/h2*8,11-12,16,19-24,28,30,34H,1,9-10,13-15,17-18H2,2-7H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52);9-10,14,17-21,23-24,27,32H,8,11-13,15-16H2,1-7H3,(H,44,46)(H,47,54)(H,48,50)(H,52,53)/t2*21?,22?,23-,24-,28+,30?,34-,41-;19-,20?,21-,23-,24+,27+,32-,39-/m111/s1
• InChIKey: HGMAUYHLMWRZBU-FHRJCHSRSA-N
• XLogP: 20.07
• TPSA: 543.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 39
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2494.21
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The IUPAC name of bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 158472130) is bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC2CCC1C2)C(C)(C)C)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC2CCC1C2)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)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O.

What is the InChIKey of bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is HGMAUYHLMWRZBU-FHRJCHSRSA-N. The full InChI is InChI=1S/2C41H51ClN6O8S.C40H49ClF2N6O8S/c2*1-8-23-17-41(23,37(51)52)47-35(49)28-15-24(18-48(28)36(50)34(40(4,5)6)46-39(53)56-30-14-21-9-10-22(30)13-21)55-31-16-26(27-19-57-38(45-27)43-20(2)3)44-33-25(31)11-12-29(54-7)32(33)42;1-8-19-15-39(19,35(52)53)48-33(50)27-13-21(16-49(27)34(51)32(38(4,5)6)47-37(54)57-20-11-23-24(12-20)40(23,42)43)56-29-14-25(26-17-58-36(46-26)44-18(2)3)45-31-22(29)9-10-28(55-7)30(31)41/h2*8,11-12,16,19-24,28,30,34H,1,9-10,13-15,17-18H2,2-7H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52);9-10,14,17-21,23-24,27,32H,8,11-13,15-16H2,1-7H3,(H,44,46)(H,47,54)(H,48,50)(H,52,53)/t2*21?,22?,23-,24-,28+,30?,34-,41-;19-,20?,21-,23-,24+,27+,32-,39-/m111/s1.

What are the key properties of bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 2494.21 g/mol, XLogP of 20.07, 39 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis(trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(2-bicyclo[2.2.1]heptanyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid);trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 158472130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).