bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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);bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid)

C160H198Cl2N24O32S4 — CID 157098625

About bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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);bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid)

bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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);bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid) (PubChem CID 157098625) has the molecular formula C160H198Cl2N24O32S4 and a molecular weight of 3168.65 g/mol. Its IUPAC name is bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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);bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid).

Molecular Properties

• Compound Name: bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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);bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid)
• PubChem CID: 157098625
• Molecular Formula: C160H198Cl2N24O32S4
• Molecular Weight: 3168.65 g/mol
• Exact Mass: 3165.29
• IUPAC Name: bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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);bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid)
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.C=CC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.C=CC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.C=CC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/2C40H49ClN6O8S.2C40H50N6O8S/c2*1-8-22-16-40(22,36(50)51)46-34(48)28-14-24(17-47(28)35(49)33(39(4,5)6)45-38(52)55-23-12-20-11-21(20)13-23)54-30-15-26(27-18-56-37(44-27)42-19(2)3)43-32-25(30)9-10-29(53-7)31(32)41;2*1-8-23-17-40(23,36(49)50)45-34(47)31-15-26(18-46(31)35(48)33(39(4,5)6)44-38(51)54-25-12-21-11-22(21)13-25)53-32-16-29(30-19-55-37(43-30)41-20(2)3)42-28-14-24(52-7)9-10-27(28)32/h2*8-10,15,18-24,28,33H,1,11-14,16-17H2,2-7H3,(H,42,44)(H,45,52)(H,46,48)(H,50,51);2*8-10,14,16,19-23,25-26,31,33H,1,11-13,15,17-18H2,2-7H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/t2*20-,21+,22?,23?,24?,28-,33+,40+;2*21-,22+,23?,25?,26?,31-,33+,40+/m0000/s1
• InChIKey: AFMSDKRDNQVJPT-RQGFITJISA-N
• XLogP: 23.79
• TPSA: 725.24 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 44
• Rotatable Bonds: 52
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3168.65
LogP ≤ 5	23.79
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

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

The IUPAC name of bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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);bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid) (CID 157098625) is bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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);bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid).

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

The canonical SMILES for bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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);bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid) is C=CC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.C=CC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.C=CC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.C=CC1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.

What is the InChIKey of bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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);bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid)?

The InChIKey is AFMSDKRDNQVJPT-RQGFITJISA-N. The full InChI is InChI=1S/2C40H49ClN6O8S.2C40H50N6O8S/c2*1-8-22-16-40(22,36(50)51)46-34(48)28-14-24(17-47(28)35(49)33(39(4,5)6)45-38(52)55-23-12-20-11-21(20)13-23)54-30-15-26(27-18-56-37(44-27)42-19(2)3)43-32-25(30)9-10-29(53-7)31(32)41;2*1-8-23-17-40(23,36(49)50)45-34(47)31-15-26(18-46(31)35(48)33(39(4,5)6)44-38(51)54-25-12-21-11-22(21)13-25)53-32-16-29(30-19-55-37(43-30)41-20(2)3)42-28-14-24(52-7)9-10-27(28)32/h2*8-10,15,18-24,28,33H,1,11-14,16-17H2,2-7H3,(H,42,44)(H,45,52)(H,46,48)(H,50,51);2*8-10,14,16,19-23,25-26,31,33H,1,11-13,15,17-18H2,2-7H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/t2*20-,21+,22?,23?,24?,28-,33+,40+;2*21-,22+,23?,25?,26?,31-,33+,40+/m0000/s1.

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

bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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);bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid) has a molecular weight of 3168.65 g/mol, XLogP of 23.79, 52 rotatable bonds, 16 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-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);bis((1R)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid) is sourced from PubChem (CID 157098625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).