trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C45H66N8O9 — CID 129195528

IUPACtrans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@@]1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC3C[C@@H]4CC4C3)OC5=CC(NC6=C5C=CC(=C6)OCCN7CCOCC7)N8C=CC(N8)NC(C)C
InChIInChI=1S/C45H66N8O9/c1-7-29-24-45(29,42(56)57)49-40(54)35-22-32(25-52(35)41(55)39(44(4,5)6)48-43(58)62-31-19-27-18-28(27)20-31)61-36-23-38(53-11-10-37(50-53)46-26(2)3)47-34-21-30(8-9-33(34)36)60-17-14-51-12-15-59-16-13-51/h8-11,21,23,26-29,31-32,35,37-39,46-47,50H,7,12-20,22,24-25H2,1-6H3,(H,48,58)(H,49,54)(H,56,57)/t27-,28?,29+,31?,32+,35-,37?,38?,39+,45+/m0/s1
InChIKeyKDWJRPAKBIVRHZ-RBCQGTHYSA-N
MW863.10 g/mol
LogP2.70
Rot. Bonds18

About trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 129195528) has the molecular formula C45H66N8O9 and a molecular weight of 863.10 g/mol. Its IUPAC name is trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
PubChem CID129195528
Molecular FormulaC45H66N8O9
Molecular Weight863.10 g/mol
Exact Mass862.50
IUPAC Nametrans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@@]1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC3C[C@@H]4CC4C3)OC5=CC(NC6=C5C=CC(=C6)OCCN7CCOCC7)N8C=CC(N8)NC(C)C
InChIInChI=1S/C45H66N8O9/c1-7-29-24-45(29,42(56)57)49-40(54)35-22-32(25-52(35)41(55)39(44(4,5)6)48-43(58)62-31-19-27-18-28(27)20-31)61-36-23-38(53-11-10-37(50-53)46-26(2)3)47-34-21-30(8-9-33(34)36)60-17-14-51-12-15-59-16-13-51/h8-11,21,23,26-29,31-32,35,37-39,46-47,50H,7,12-20,22,24-25H2,1-6H3,(H,48,58)(H,49,54)(H,56,57)/t27-,28?,29+,31?,32+,35-,37?,38?,39+,45+/m0/s1
InChIKeyKDWJRPAKBIVRHZ-RBCQGTHYSA-N
XLogP2.70
TPSA195.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms62
Complexity1710

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.10
LogP ≤ 52.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 129195528) is trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1C[C@@]1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC3C[C@@H]4CC4C3)OC5=CC(NC6=C5C=CC(=C6)OCCN7CCOCC7)N8C=CC(N8)NC(C)C.
What is the InChIKey of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The InChIKey is KDWJRPAKBIVRHZ-RBCQGTHYSA-N. The full InChI is InChI=1S/C45H66N8O9/c1-7-29-24-45(29,42(56)57)49-40(54)35-22-32(25-52(35)41(55)39(44(4,5)6)48-43(58)62-31-19-27-18-28(27)20-31)61-36-23-38(53-11-10-37(50-53)46-26(2)3)47-34-21-30(8-9-33(34)36)60-17-14-51-12-15-59-16-13-51/h8-11,21,23,26-29,31-32,35,37-39,46-47,50H,7,12-20,22,24-25H2,1-6H3,(H,48,58)(H,49,54)(H,56,57)/t27-,28?,29+,31?,32+,35-,37?,38?,39+,45+/m0/s1.
What are the key properties of trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 863.10 g/mol, XLogP of 2.70, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[[7-(2-morpholin-4-ylethoxy)-2-[5-(propan-2-ylamino)-1,5-dihydropyrazol-2-yl]-1,2-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 129195528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).