trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C39H47ClN6O8 — CID 25167405

About trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 25167405) has the molecular formula C39H47ClN6O8 and a molecular weight of 763.29 g/mol. Its IUPAC name is trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 25167405
• Molecular Formula: C39H47ClN6O8
• Molecular Weight: 763.29 g/mol
• Exact Mass: 762.31
• IUPAC Name: trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cccc(N)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
• InChI: InChI=1S/C39H47ClN6O8/c1-6-21-17-39(21,36(49)50)45-34(47)27-15-23(18-46(27)35(48)33(38(2,3)4)44-37(51)54-22-13-19-12-20(19)14-22)53-29-16-26(25-8-7-9-30(41)42-25)43-32-24(29)10-11-28(52-5)31(32)40/h7-11,16,19-23,27,33H,6,12-15,17-18H2,1-5H3,(H2,41,42)(H,44,51)(H,45,47)(H,49,50)/t19-,20+,21-,22?,23-,27+,33-,39-/m1/s1
• InChIKey: QXJXRTRZVHHOMG-CJLXOMFRSA-N
• XLogP: 5.20
• TPSA: 195.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.29
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 25167405) is trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-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 trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cccc(N)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.

What is the InChIKey of trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is QXJXRTRZVHHOMG-CJLXOMFRSA-N. The full InChI is InChI=1S/C39H47ClN6O8/c1-6-21-17-39(21,36(49)50)45-34(47)27-15-23(18-46(27)35(48)33(38(2,3)4)44-37(51)54-22-13-19-12-20(19)14-22)53-29-16-26(25-8-7-9-30(41)42-25)43-32-24(29)10-11-28(52-5)31(32)40/h7-11,16,19-23,27,33H,6,12-15,17-18H2,1-5H3,(H2,41,42)(H,44,51)(H,45,47)(H,49,50)/t19-,20+,21-,22?,23-,27+,33-,39-/m1/s1.

What are the key properties of trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 763.29 g/mol, XLogP of 5.20, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-1-[[(2S,4R)-4-[2-(6-amino-2-pyridinyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25167405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).