(1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid

C33H39N3O7 — CID 129035279

IUPAC(1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid
SMILESC=C/C(OC)=C(/C)c1nc(-c2cccc(C)n2)cc(O[C@H]2C[C@@H](C(=O)O)[C@H](C(=O)N[C@]3(C(=O)OCC)C[C@H]3C=C)C2)c1C
InChIInChI=1S/C33H39N3O7/c1-8-21-17-33(21,32(40)42-10-3)36-30(37)23-14-22(15-24(23)31(38)39)43-28-16-26(25-13-11-12-18(4)34-25)35-29(20(28)6)19(5)27(9-2)41-7/h8-9,11-13,16,21-24H,1-2,10,14-15,17H2,3-7H3,(H,36,37)(H,38,39)/b27-19+/t21-,22-,23-,24-,33-/m1/s1
InChIKeyFYGISRAEFUXULB-UDVSYOBESA-N
MW589.69 g/mol
LogP4.81
Rot. Bonds12

About (1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid

(1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid (PubChem CID 129035279) has the molecular formula C33H39N3O7 and a molecular weight of 589.69 g/mol. Its IUPAC name is (1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid
PubChem CID129035279
Molecular FormulaC33H39N3O7
Molecular Weight589.69 g/mol
Exact Mass589.28
IUPAC Name(1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid
SMILESC=C/C(OC)=C(/C)c1nc(-c2cccc(C)n2)cc(O[C@H]2C[C@@H](C(=O)O)[C@H](C(=O)N[C@]3(C(=O)OCC)C[C@H]3C=C)C2)c1C
InChIInChI=1S/C33H39N3O7/c1-8-21-17-33(21,32(40)42-10-3)36-30(37)23-14-22(15-24(23)31(38)39)43-28-16-26(25-13-11-12-18(4)34-25)35-29(20(28)6)19(5)27(9-2)41-7/h8-9,11-13,16,21-24H,1-2,10,14-15,17H2,3-7H3,(H,36,37)(H,38,39)/b27-19+/t21-,22-,23-,24-,33-/m1/s1
InChIKeyFYGISRAEFUXULB-UDVSYOBESA-N
XLogP4.81
TPSA136.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4R)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxycyclopentane-1-carboxylic acid
CID 58535020
trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 11411132
tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate
CID 68588473
ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 68590970
(1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxycyclopentane-1-carboxylic acid
CID 59165413
tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate
CID 86614779
trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate
CID 58738920
trans-ethyl (1R,2S)-1-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3-ethyl-3-methyl-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 130200472
ethyl 1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-piperidin-1-ylacetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 25006658
tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
CID 66871266
2-[(1-acetyl-2-ethenylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylic acid
CID 59169472
[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 89025098

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid (CID 129035279) is (1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid is C=C/C(OC)=C(/C)c1nc(-c2cccc(C)n2)cc(O[C@H]2C[C@@H](C(=O)O)[C@H](C(=O)N[C@]3(C(=O)OCC)C[C@H]3C=C)C2)c1C.
What is the InChIKey of (1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid?
The InChIKey is FYGISRAEFUXULB-UDVSYOBESA-N. The full InChI is InChI=1S/C33H39N3O7/c1-8-21-17-33(21,32(40)42-10-3)36-30(37)23-14-22(15-24(23)31(38)39)43-28-16-26(25-13-11-12-18(4)34-25)35-29(20(28)6)19(5)27(9-2)41-7/h8-9,11-13,16,21-24H,1-2,10,14-15,17H2,3-7H3,(H,36,37)(H,38,39)/b27-19+/t21-,22-,23-,24-,33-/m1/s1.
What are the key properties of (1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid?
(1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid has a molecular weight of 589.69 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[[2-[(2E)-3-methoxypenta-2,4-dien-2-yl]-3-methyl-6-(6-methyl-2-pyridinyl)-4-pyridinyl]oxy]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 129035279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).