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-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C46H62ClN7O9S — CID 25168608

IUPACtrans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CC[C@@H](OC)C4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C46H62ClN7O9S/c1-8-27-20-46(27,42(57)58)52-40(55)34-18-30(22-54(34)41(56)39(45(4,5)6)51-44(59)63-29-16-25-15-26(25)17-29)62-36-19-32(33-23-64-43(50-33)48-24(2)3)49-38-31(36)9-10-35(37(38)47)61-14-13-53-12-11-28(21-53)60-7/h9-10,19,23-30,34,39H,8,11-18,20-22H2,1-7H3,(H,48,50)(H,51,59)(H,52,55)(H,57,58)/t25-,26+,27-,28-,29?,30-,34+,39-,46-/m1/s1
InChIKeyLKQQCYBLLMWOGG-AGLNMYGJSA-N
MW924.56 g/mol
LogP6.59
Rot. Bonds17

About 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-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

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-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 25168608) has the molecular formula C46H62ClN7O9S and a molecular weight of 924.56 g/mol. Its IUPAC name is 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-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-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 Nametrans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
PubChem CID25168608
Molecular FormulaC46H62ClN7O9S
Molecular Weight924.56 g/mol
Exact Mass923.40
IUPAC Nametrans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CC[C@@H](OC)C4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C46H62ClN7O9S/c1-8-27-20-46(27,42(57)58)52-40(55)34-18-30(22-54(34)41(56)39(45(4,5)6)51-44(59)63-29-16-25-15-26(25)17-29)62-36-19-32(33-23-64-43(50-33)48-24(2)3)49-38-31(36)9-10-35(37(38)47)61-14-13-53-12-11-28(21-53)60-7/h9-10,19,23-30,34,39H,8,11-18,20-22H2,1-7H3,(H,48,50)(H,51,59)(H,52,55)(H,57,58)/t25-,26+,27-,28-,29?,30-,34+,39-,46-/m1/s1
InChIKeyLKQQCYBLLMWOGG-AGLNMYGJSA-N
XLogP6.59
TPSA193.78 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.56
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 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-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-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 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-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 25168608) is 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-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-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 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-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-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 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-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-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(OCCN4CC[C@@H](OC)C4)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 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-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-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 LKQQCYBLLMWOGG-AGLNMYGJSA-N. The full InChI is InChI=1S/C46H62ClN7O9S/c1-8-27-20-46(27,42(57)58)52-40(55)34-18-30(22-54(34)41(56)39(45(4,5)6)51-44(59)63-29-16-25-15-26(25)17-29)62-36-19-32(33-23-64-43(50-33)48-24(2)3)49-38-31(36)9-10-35(37(38)47)61-14-13-53-12-11-28(21-53)60-7/h9-10,19,23-30,34,39H,8,11-18,20-22H2,1-7H3,(H,48,50)(H,51,59)(H,52,55)(H,57,58)/t25-,26+,27-,28-,29?,30-,34+,39-,46-/m1/s1.
What are the key properties of 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-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
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-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-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 924.56 g/mol, XLogP of 6.59, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-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 25168608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).