(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

C30H34N4O7S — CID 59165413

IUPAC(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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3nc(C(C)C)cs3)nc3cc(OC)ccc23)C[C@H]1C(=O)O)C(=O)OCC
InChIInChI=1S/C30H34N4O7S/c1-6-16-13-30(16,29(38)40-7-2)34-25(35)20-10-18(11-21(20)28(36)37)41-26-19-9-8-17(39-5)12-22(19)31-24(33-26)27-32-23(14-42-27)15(3)4/h6,8-9,12,14-16,18,20-21H,1,7,10-11,13H2,2-5H3,(H,34,35)(H,36,37)/t16-,18-,20-,21-,30-/m1/s1
InChIKeyUMWQZVQJCCZZQK-WUVYFXNWSA-N
MW594.69 g/mol
LogP4.37
Rot. Bonds11

About (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

(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 (PubChem CID 59165413) has the molecular formula C30H34N4O7S and a molecular weight of 594.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59165413
Molecular FormulaC30H34N4O7S
Molecular Weight594.69 g/mol
Exact Mass594.21
IUPAC Name(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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3nc(C(C)C)cs3)nc3cc(OC)ccc23)C[C@H]1C(=O)O)C(=O)OCC
InChIInChI=1S/C30H34N4O7S/c1-6-16-13-30(16,29(38)40-7-2)34-25(35)20-10-18(11-21(20)28(36)37)41-26-19-9-8-17(39-5)12-22(19)31-24(33-26)27-32-23(14-42-27)15(3)4/h6,8-9,12,14-16,18,20-21H,1,7,10-11,13H2,2-5H3,(H,34,35)(H,36,37)/t16-,18-,20-,21-,30-/m1/s1
InChIKeyUMWQZVQJCCZZQK-WUVYFXNWSA-N
XLogP4.37
TPSA149.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3nc(C(C)C)cs3)nc3cc(OC)ccc23)C[C@H]1C(=O)O)C(=O)OCC.
What is the InChIKey of (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?
The InChIKey is UMWQZVQJCCZZQK-WUVYFXNWSA-N. The full InChI is InChI=1S/C30H34N4O7S/c1-6-16-13-30(16,29(38)40-7-2)34-25(35)20-10-18(11-21(20)28(36)37)41-26-19-9-8-17(39-5)12-22(19)31-24(33-26)27-32-23(14-42-27)15(3)4/h6,8-9,12,14-16,18,20-21H,1,7,10-11,13H2,2-5H3,(H,34,35)(H,36,37)/t16-,18-,20-,21-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 594.69 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59165413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).